(+/-)-1-HEPTEN-3-OL (CED0125642)

Record Information

Version

1.0

Creation Date

2016-05-19 02:08:02 UTC

Update Date

2026-08-23 21:12:06 UTC

Accession Number

CHEM005922

Identification

Common Name

(+/-)-1-HEPTEN-3-OL

Class

Small Molecule

Description

(+/-)-1-HEPTEN-3-OL belongs to the alcohols and polyols, a subclass of organooxygen compounds within the organic compounds. This organic oxygen compound has the chemical formula C7H14O and an average molecular weight of 114.19 g/mol. It is utilized industrially as a nutrient and a flavouring agent. Regarding its environmental or industrial presence, it is found in or released from one recorded source: magnets used in electrical and electronic equipment.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇H₁₄O

Average Molecular Mass

114.186 g/mol

Monoisotopic Mass

114.104 g/mol

CAS Registry Number

4938-52-7

IUPAC Name

hept-1-en-3-ol

Traditional Name

hept-1-en-3-ol

SMILES

CCCCC(O)C=C

InChI Identifier

InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3

InChI Key

PZKFYTOLVRCMOA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Secondary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	6.09 g/L	ALOGPS
logP	2.05	ALOGPS
logP	2.04	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	17.49	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	35.57 m³·mol⁻¹	ChemAxon
Polarizability	14.19 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kb-9600000000-6583659c89d014e867ef	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kb-9200000000-176b967fe2be0181747d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9000000000-c4b0ab6dca92e919cbc8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-2900000000-df9082a091ad708c4aea	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-8900000000-408994a743f85ff53f52	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-360d5d4c3e5842c7816d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-ab124c35235cfc2c8fc4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-3cde72f8b8cd03ea672c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9000000000-a4d808081ad6c5c2a649	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-2e631aa336ddb3819b24	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01pk-9300000000-39c92efaf1e5a35bff47	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pvi-9000000000-ed3ef0d731f052832bff	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
968.0	Log mg/kg	[540:1700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
527	Magnets	Electrical & Electronic Equipment	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	2.64687
Click to view 3D structure	Sphingosine-1-phosphate lyase 1	Q8CHN6	Rattus norvegicus	Predicted (SEA)	1.08989
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	136.937
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	150.95
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	201.552
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	129.074
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	26.1573
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	473.168
Click to view 3D structure	Nuclear receptor subfamily 4 group A member 2	Q07917	Rattus norvegicus	Predicted (SEA)	7.39568
Click to view 3D structure	Solute carrier organic anion transporter family member 2B1	Q9JHI3	Rattus norvegicus	Predicted (SEA)	5.76084
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	174.382
Click to view 3D structure	Solute carrier organic anion transporter family member 2A1	Q9EPT5	Mus musculus	Predicted (SEA)	7.08428
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	28.3371
Click to view 3D structure	Prostaglandin E2 receptor EP2 subtype	P43116	Humans	Predicted (SEA)	383.641
Click to view 3D structure	Prostaglandin E2 receptor EP4 subtype	P35408	Humans	Predicted (SEA)	435.878
Click to view 3D structure	Prostaglandin E2 receptor EP1 subtype	P35375	Mus musculus	Predicted (SEA)	102.761
Click to view 3D structure	Prostaglandin E2 receptor EP3 subtype	P30557	Mus musculus	Predicted (SEA)	137.482
Click to view 3D structure	Prostaglandin E2 receptor EP4 subtype	P32240	Mus musculus	Predicted (SEA)	148.147
Click to view 3D structure	Prostaglandin E2 receptor EP2 subtype	Q62053	Mus musculus	Predicted (SEA)	78.7834
Click to view 3D structure	Palmitoyltransferase ZDHHC20	Q5W0Z9	Humans	Predicted (SEA)	5.91654
Click to view 3D structure	Peptide deformylase	Q9JN24	Escherichia coli	Predicted (SEA)	34.2537
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	15.1806
Click to view 3D structure	Palmitoyltransferase ZDHHC2	Q9UIJ5	Humans	Predicted (SEA)	14.4021
Click to view 3D structure	All-trans-retinol dehydrogenase [NAD(+)] ADH7	P40394	Humans	Predicted (SEA)	11.7552
Click to view 3D structure	Fatty acid-binding protein, adipocyte	P15090	Humans	Predicted (SEA)	64.8484