HEPTYL ALCOHOL (CED0004118)

Record Information
Version1.0
Creation Date2016-05-19 02:08:08 UTC
Update Date2026-04-16 21:50:31 UTC
Accession NumberCHEM005930
Identification
Common NameHEPTYL ALCOHOL
ClassSmall Molecule
Description
Heptyl alcohol is an organic compound with the chemical formula C7H16O and an average molecular weight of 116.20 g/mol. HEPTYL ALCOHOL belongs to the fatty alcohols, a subclass of fatty acyls within the organic compounds. In industrial applications, this compound is utilized as a fragrance, as well as a flavouring and nutrient. It is found in or released from 37 recorded sources. Within the category of household cleaning and consumer products, it is associated with soap detergents, bleaching agents, perfumes within detergents and soaps, cigar cigarettes, and pipe accessories, among others. In the realm of food, food processing and cookware, it is linked to food contact materials, food preservation, the preparation of vinegar, the preparation of wine or sparkling wine, and fermentation processes for beer. Additionally, it is recorded in drinking water and water supply, as well as in building and construction materials such as tents or canopies. Its presence is also noted in electrical and electronic equipment, including antennas, coils, contacts, auxiliary devices, and conductors or conductive bodies characterised by the conductive materials. Recorded exposure routes for heptyl alcohol include oral, inhalation, and touch.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
1-Hydroxy heptaneChEBI
Alcohol C-7ChEBI
Enanthic alcoholChEBI
Enanthyl alcoholChEBI
FEMA 2548ChEBI
GentanolChEBI
Heptan-1-olChEBI
Heptane-1-olChEBI
HeptanolChEBI
Heptyl alcoholChEBI
Hydroxy heptaneChEBI
N-Heptan-1-olChEBI
N-HeptanolChEBI
N-Heptanol-1ChEBI
N-Heptyl alcoholChEBI
Alcohol, heptylMeSH
1 HeptanolMeSH
N HeptanolMeSH
Heptyl alcohol, 8ciHMDB
1-HeptanolMeSH
Chemical FormulaC7H16O
Average Molecular Mass116.201 g/mol
Monoisotopic Mass116.120 g/mol
CAS Registry Number111-70-6
IUPAC Nameheptan-1-ol
Traditional Nameheptanol
SMILESCCCCCCCO
InChI IdentifierInChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
InChI KeyBBMCTIGTTCKYKF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.32 g/LALOGPS
logP2.53ALOGPS
logP2.14ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.94 m³·mol⁻¹ChemAxon
Polarizability15.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-0596-9000000000-93440ca41816ed93e8b5Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0006-9000000000-d5f79579e8c1fb0a32e5Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0002-9200000000-b7cf5d50ed7cd0f902e2Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0596-9000000000-7ad1437199575e596cd7Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0abc-9000000000-ceab83b0d081a68b9a5fNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-006t-9000000000-a85a7669aa0611f3ad11Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0596-9000000000-9bf66315002a7c811643Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-052f-9000000000-89db7fcf8c9317d5c811Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0596-9000000000-93440ca41816ed93e8b5Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0006-9000000000-d5f79579e8c1fb0a32e5Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0002-9200000000-b7cf5d50ed7cd0f902e2Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0596-9000000000-7ad1437199575e596cd7Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0abc-9000000000-ceab83b0d081a68b9a5fNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-006t-9000000000-a85a7669aa0611f3ad11Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0596-9000000000-9bf66315002a7c811643Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-052f-9000000000-89db7fcf8c9317d5c811Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0a6u-9000000000-4e9ba43d6b76ef01e98aNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-00di-9300000000-af3585ef94af57c9a5afNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-8075b68ebef74d198fceNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-b67b36b00354f7b9ba81Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-7706529e417ccd790c09Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-ad42ce666e0e49c948f7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-052f-9000000000-0468293f2114bb92d838Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-052f-9000000000-dd57216fa973cd4f3311Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-da7960383106cc4e6feaNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-c1aa258a02709ec3c839Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-86df45b61d0e76a31cdbNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-0afb793cfebb4e917fa8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-88eea0f868f922daf93fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000f-9000000000-88e18688ec15e3b0121cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000f-9000000000-481827de337dd0ba72ccNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000l-9000000000-e841664fa2de21e068a4Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-9000000000-7643279d4b7f6155c8c7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kb-9600000000-fdb7b89adbde443f8a59Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9200000000-bbb4489b26abd8785feaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9000000000-ea14a8ed4a036aeea67aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-3900000000-4de6b8b8443185a81d07Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9700000000-ae0bab9e84d3e7f4245cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kn-9000000000-4a8f8f7277aba7c165abNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-9000000000-1a751fc501ad504fc16dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9000000000-8c0ffcbb8c531e8ca6edNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-1d3f17789e66dfa508b0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-17b499e45ef26c65acabNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-02t9-2900000000-17c6497a35452b028897Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-e89e7e546335287e8b4aNot AvailableView Spectrum
MSMS Spectrumsplash10-0abc-9000000000-813bf5bdd7bd19f566f9Not AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2107.0Log mg/kg[1200:3700]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
115Drinking waterDrinking water & water supplyNot Available
233BrushesPersonal care & cosmeticsNot Available
490Personal care & cosmeticsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
503Tents Or CanopiesBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
512ContactsElectrical & Electronic EquipmentNot Available
513Cores Yokes Or ArmaturesElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
526LoudspeakersElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
536Superconductive Or Hyperconductive Conductors Cables Or Transmission LinesElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
551Processing FishFood, food processing & cookwareNot Available
553Treatment Of HopsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
567Tobacco Product CasesHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & land managementNot Available
597ChemosterilantsAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
632ApparelTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
641Foam DyeingTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
663Sanitary EquipmentWastewater, sanitation & biosolidsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)0.0778492
Click to view 3D structurePhospholipase BQ9P8P2Cryptococcus neoformansPredicted (SEA)0.155698
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)6.69503
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)23.4326
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)16.504
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)21.0971
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)4.43741
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)26.3909
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)24.9118
All-trans-retinol dehydrogenase [NAD(+)] ADH7 structureClick to view 3D structureAll-trans-retinol dehydrogenase [NAD(+)] ADH7P40394HumansPredicted (SEA)1.01204
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)1.79053
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)6.15009
Geranylgeranyl pyrophosphate synthase structureClick to view 3D structureGeranylgeranyl pyrophosphate synthaseO95749HumansPredicted (SEA)2.25763
Click to view 3D structureFarnesyl pyrophosphate synthaseQ0GKD7Leishmania donovaniPredicted (SEA)1.86838
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)46.5538
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)54.8837
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)61.7344
Farnesyl pyrophosphate synthase structureClick to view 3D structureFarnesyl pyrophosphate synthaseP14324HumansPredicted (SEA)3.11397
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)33.9423
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)3.42537
Click to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)1.55698
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)72.0884
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)13.8572
Click to view 3D structureSucrase-isomaltase, intestinalP23739Rattus norvegicusPredicted (SEA)3.73676
Click to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)2.10193
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0031479
FooDB IDFDB008053
Phenol Explorer IDNot Available
KNApSAcK IDC00035700
BiGG IDNot Available
BioCyc IDCPD-9057
METLIN IDNot Available
PDB IDHE4
Wikipedia Link1-Heptanol
Chemspider ID7837
ChEBI ID43003
PubChem Compound ID8129
Kegg Compound IDNot Available
YMDB IDYMDB01475
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15279990
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20055983
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=20120041
4. Antunes-Fernandes EC, van Gastelen S, Dijkstra J, Hettinga KA, Vervoort J: Milk metabolome relates enteric methane emission to milk synthesis and energy metabolism pathways. J Dairy Sci. 2016 Aug;99(8):6251-6262. doi: 10.3168/jds.2015-10248. Epub 2016 May 26.
5. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
6. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
7. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
8. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
9. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
10. The lipid handbook with CD-ROM