OCIMENE (CED0004007)

Record Information
Version1.0
Creation Date2016-05-19 02:19:35 UTC
Update Date2026-04-16 22:51:30 UTC
Accession NumberCHEM006937
Identification
Common NameOCIMENE
ClassSmall Molecule
Description
Ocimene is an organic compound with the chemical formula C10H16 and an average molecular weight of 136.23 g/mol. OCIMENE belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. Industrially, the compound is utilized as a fragrance, as well as a flavouring and nutrient. The substance is found in or released from 19 recorded sources across multiple sectors. Within electrical and electronic equipment, it is associated with cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. In the food, food processing and cookware sector, it is found in food packaging, food contact materials, the treatment of hops, and the preparation of wort or wine and sparkling wine. It is also present in textiles, leather and furnishings, specifically in carpets, rugs, and synthetic textiles. Other recorded sources include medical devices in the healthcare, pharmaceuticals and veterinary products sector, lubricants in the energy, oil and gas sector, and household cleaning and consumer products such as tobacco product cases and pipe accessories. Exposure to ocimene can occur through touch, oral, and inhalation routes.
Contaminant Type
  • PFAS
  • Phytotoxin
Chemical Structure
Synonyms
ValueSource
(e)-3,7-Dimethylocta-1,3,6-trieneChEBI
3,7-Dimethyl-1,3E,6-octatrieneChEBI
trans-3,7-Dimethylocta-1,3,6-trieneChEBI
trans-beta-OcimeneChEBI
beta-OcimeneKegg
trans-b-OcimeneGenerator
trans-Β-ocimeneGenerator
b-OcimeneGenerator
Β-ocimeneGenerator
(3E)-3,7-Dimethyl-1,3,6-octatrieneHMDB
(3E)-3,7-Dimethylocta-1,3,6-trieneHMDB
(e)-3,7-DimethyloctatrieneHMDB
(e)-beta -OcimeneHMDB
(E)-beta-OcimeneHMDB
(E)-OcimeneHMDB
3,7-Dimethyl-(e)-1,3,6-octatrieneHMDB
3,7-Dimethyl-(e)-octatrieneHMDB
beta -(e)-OcimeneHMDB
beta -trans-OcimeneHMDB
beta-trans-OcimeneHMDB
e-3,7-Dimethyl-1,3,6-octatrieneHMDB
e-beta-OcimeneHMDB
trans-3,7-Dimethyl-1,3,6-octatrieneHMDB
trans-beta -OcimeneHMDB
trans-OcimeneHMDB
(e)-b-OcimeneGenerator
(E)-β-OcimeneGenerator
(3E)-OcimenePhytoBank
(E)-3,7-Dimethyl-1,3,6-octatrienePhytoBank
beta-(E)-OcimenePhytoBank
β-(E)-OcimenePhytoBank
β-trans-OcimenePhytoBank
3,7-Dimethyl-1,3,6-octatrienePhytoBank
Chemical FormulaC10H16
Average Molecular Mass136.234 g/mol
Monoisotopic Mass136.125 g/mol
CAS Registry Number13877-91-3
IUPAC Name(3E)-3,7-dimethylocta-1,3,6-triene
Traditional Nameβ-ocimene
SMILESCC(C)=CC\C=C(/C)C=C
InChI IdentifierInChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+
InChI KeyIHPKGUQCSIINRJ-CSKARUKUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Branched unsaturated hydrocarbon
  • Alkatriene
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Acyclic olefin
  • Hydrocarbon
  • 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 Solubility0.17 g/LALOGPS
logP4.3ALOGPS
logP3.48ChemAxon
logS-2.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.45 m³·mol⁻¹ChemAxon
Polarizability17.22 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 Spectrumsplash10-0006-9100000000-3e1ffc9c9e0b47e1d6ddNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-052f-9200000000-ee73cf7342b73141f4b2Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-4900000000-2eaaf884de00c6502b64Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f80-9400000000-4cc164b437465a5878eaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-9000000000-7a6775225dd2fcad42fcNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-0149d94bf066009726a1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-1900000000-6c29dab24724f8b32eceNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0gb9-9600000000-6b5f470455096efc86c3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-1900000000-83e72aa15e384587ebd8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-1900000000-63f5dc5fee3a530dc16fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9000000000-cc6cf03fdb8fe15d9ed0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-9000000000-3629c08e44aaa74c273cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a6r-9000000000-6dbcb07de1e825e783abNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fvi-9000000000-a9f21d2f141933dc84a1Not AvailableView Spectrum
MSMS Spectrumsplash10-0006-9100000000-c9534182c6423a8162dcNot 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
2190.0Log mg/kg[1200:3900]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
7PesticidesAgriculture & land managementNot Available
120Wires and cablesElectrical & Electronic EquipmentNot Available
121Printed circuit boardsElectrical & Electronic EquipmentNot Available
125BatteriesElectrical & Electronic EquipmentNot Available
130SemiconductorsElectrical & Electronic EquipmentNot Available
138LubricantsEnergy, oil & gasNot Available
147Food packagingFood, food processing & cookwareNot Available
174LubricantsIndustrial manufacturing & chemical processingNot Available
234Medical devicesHealthcare, pharmaceuticals & veterinary productsNot Available
451Carpets and RugsTextiles, leather & furnishingsNot Available
454Synthetic textilesTextiles, leather & furnishingsNot Available
490Personal care & cosmeticsNot Available
492Cell phonesElectrical & Electronic EquipmentNot Available
493CapacitorsElectrical & Electronic EquipmentNot Available
494Food contact materialsFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
553Treatment Of HopsFood, food processing & cookwareNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
567Tobacco Product CasesHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structure3-oxoacyl-[acyl-carrier-protein] synthase 2P9WQD7Mycobacterium tuberculosisPredicted (SEA)0.155698
Click to view 3D structureSqualene epoxidaseA7L861Sus scrofaPredicted (SEA)2.25763
Macrophage scavenger receptor types I and II structureClick to view 3D structureMacrophage scavenger receptor types I and IIP21757HumansPredicted (SEA)2.33548
Click to view 3D structureProtein-S-isoprenylcysteine O-methyltransferaseQ9WVM4Rattus norvegicusPredicted (SEA)3.73676
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)2596.66
Click to view 3D structureProtein-S-isoprenylcysteine O-methyltransferaseP32584Saccharomyces cerevisiae S288cPredicted (SEA)4.51525
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)3753.34
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)1714.4
Click to view 3D structureInhibin alpha chainP05111HumansPredicted (SEA)27.7922
Succinate-semialdehyde dehydrogenase, mitochondrial structureClick to view 3D structureSuccinate-semialdehyde dehydrogenase, mitochondrialP51649HumansPredicted (SEA)51.614
Click to view 3D structureTransient receptor potential cation channel subfamily A member 1Q6RI86Rattus norvegicusPredicted (SEA)2023.69
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)3788.22
Click to view 3D structureTransient receptor potential cation channel subfamily M member 8Q8R455Rattus norvegicusPredicted (SEA)1004.72
Click to view 3D structureSeed linoleate 9S-lipoxygenaseP24095Glycine maxPredicted (SEA)5.60514
Click to view 3D structureSialidaseP10481Clostridium perfringensPredicted (SEA)145.111
Transient receptor potential cation channel subfamily A member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily A member 1O75762HumansPredicted (SEA)3553.97
Click to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)4017.02
Click to view 3D structureSqualene synthase ERG9P29704Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)Predicted (SEA)6.85073
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)7170.3
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)6681.33
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)6472.85
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)5347.46
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)6889.11
Click to view 3D structurePolyunsaturated fatty acid lipoxygenase ALOX15P16050HumansPredicted (SEA)2185.38
Beta-secretase 1 structureClick to view 3D structureBeta-secretase 1P56817HumansPredicted (SEA)6091.31
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0030089
FooDB IDFDB001465
Phenol Explorer IDNot Available
KNApSAcK IDC00000862
BiGG IDNot Available
BioCyc IDCPD-4889
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4444881
ChEBI ID64280
PubChem Compound ID5281553
Kegg Compound IDC09873
YMDB IDYMDB15906
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12428002
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=12624761
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=17260255
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=17334921
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=19347799
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=19538549
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=19634337
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=19634338
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=20378980
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=20575390
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=20839643
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=21213991
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=21425693
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=21815435
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=22224304
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18. 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.
19. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
20. Afendi FM, Okada T, Yamazaki M, Hirai-Morita A, Nakamura Y, Nakamura K, Ikeda S, Takahashi H, Altaf-Ul-Amin M, Darusman LK, Saito K, Kanaya S. (2012) KNApSAcK family databases: integrated metabolite-plant species databases for multifaceted plant research. Plant Cell Physiol. 2012 Feb;53(2):e1.
21. The lipid handbook with CD-ROM