ChemFOnt: Showing chemical card for Hex-trans-3-en-1-ol (CFc000281780)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:30 UTC

Chemfont ID

CFc000281780

Molecule Identification

Common Name

Hex-trans-3-en-1-ol

Definition

Trans-3-hexen-1-ol, also known as 3-hexen-1-ol, (E)-isomer or cis-3-hexenol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, trans-3-hexen-1-ol is considered to be a fatty alcohol lipid molecule. Trans-3-hexen-1-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). Trans-3-hexen-1-ol can be found in corn, spearmint, watermelon, and wild celery, which makes trans-3-hexen-1-ol a potential biomarker for the consumption of these food products. Trans-3-hexen-1-ol may be a unique S.cerevisiae (yeast) metabolite.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3E)-3-Hexen-1-ol	ChEBI
(3E)-Hexen-1-ol	ChEBI
(3E)-Hexenol	ChEBI
(e)-3-Hexen-1-ol	ChEBI
(e)-3-Hexenol	ChEBI
trans-3-Hexenol	ChEBI
trans-Hex-3-en-1-ol	ChEBI
3-Hexen-1-ol, (e)-isomer	MeSH
cis-3-Hexenol	MeSH
cis-3-Hexen-1-ol	MeSH
3-Hexen-1-ol	MeSH
3-Hexen-1-ol, (Z)-isomer	MeSH

Chemical Formula

C₆H₁₂O

Average Molecular Weight

100.1589

Monoisotopic Molecular Weight

100.088815006

IUPAC Name

(3E)-hex-3-en-1-ol

Traditional Name

3-hexene-1-ol

CAS Registry Number

None

SMILES

CC\C=C\CCO

InChI Identifier

InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+

InChI Key

UFLHIIWVXFIJGU-ONEGZZNKSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Fatty alcohols (LMFA05000113 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302264)

Food

Herb and spice

Spice

Wild celery (FooDB: FOOD00015)

Herb

Spearmint (FooDB: FOOD00112)

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Gourd

Watermelon (FooDB: FOOD00052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
logP	1.33	ChemAxon
pKa (Strongest Acidic)	16.79	ChemAxon
pKa (Strongest Basic)	-2	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	3	ChemAxon
Refractivity	32.45 m³·mol⁻¹	ChemAxon
Polarizability	12.46 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

External Links

HMDB ID

HMDB0302264

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003947

KNApSAcK ID

C00000355

Chemspider ID

4447565

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

147326

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Hex-trans-3-en-1-ol (CFc000281780)

MOL for CFc000281780 (Hex-trans-3-en-1-ol)

3D MOL for CFc000281780 (Hex-trans-3-en-1-ol)

3D SDF for CFc000281780 (Hex-trans-3-en-1-ol)

3D-SDF for CFc000281780 (Hex-trans-3-en-1-ol)

PDB for CFc000281780 (Hex-trans-3-en-1-ol)

3D PDB for CFc000281780 (Hex-trans-3-en-1-ol)

SMILES for CFc000281780 (Hex-trans-3-en-1-ol)

INCHI for CFc000281780 (Hex-trans-3-en-1-ol)

Structure for CFc000281780 (Hex-trans-3-en-1-ol)

3D Structure for CFc000281780 (Hex-trans-3-en-1-ol)