ChemFOnt: Showing chemical card for cis-3-Hexanol (CFc000334060)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:14:48 UTC

Chemfont ID

CFc000334060

Molecule Identification

Common Name

cis-3-Hexanol

Definition

(e)-3-hexen-1-ol, also known as leaf alcohol or blatteralkohol, 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, (e)-3-hexen-1-ol is considered to be a fatty alcohol lipid molecule (e)-3-hexen-1-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). (e)-3-hexen-1-ol is a green and leafy tasting compound and can be found in a number of food items such as pot marjoram, lemon, black elderberry, and chinese cinnamon, which makes (e)-3-hexen-1-ol a potential biomarker for the consumption of these food products (e)-3-hexen-1-ol exists in all eukaryotes, ranging from yeast to humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3Z)-3-Hexen-1-ol	ChEBI
(3Z)-Hex-3-en-1-ol	ChEBI
(Z)-3-Hexen-1-ol	ChEBI
Blatteralkohol	ChEBI
cis-3-Hexen-1-ol	ChEBI
Leaf alcohol	ChEBI
(Z)-3-Hexeno1	MeSH
3-Hexen-1-ol, (Z)-isomer	MeSH
cis-3-Hexenol	MeSH
3-Hexen-1-ol	MeSH, KEGG
(3Z)-Hexenol	HMDB
(Z)-3-Hexenol	HMDB
(Z)-Hex-3-en-1-ol	HMDB
1-Hydroxy-3-hexene	HMDB
3Z-Hexen-1-ol	HMDB
beta-gamma-Hexenol	HMDB
cis-1-Hydroxy-3-hexene	HMDB
cis-3-Hexene-1-ol	HMDB
cis-3-Hexenyl alcohol	HMDB
β-γ-Hexenol	HMDB
Folic alcohol	PhytoBank
Green leaf alcohol	PhytoBank
cis-Hex-3-en-1-ol	PhytoBank

Chemical Formula

C₆H₁₂O

Average Molecular Weight

100.1589

Monoisotopic Molecular Weight

100.088815006

IUPAC Name

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

Traditional Name

cis-3-hexenol

CAS Registry Number

928-96-1

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-ARJAWSKDSA-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

primary alcohol (CHEBI:28857 )
Fatty alcohols (LMFA05000059 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0030003)

Food

Pulse

Bean

Mung bean (FooDB: FOOD00200)

Soy

Soy bean (FooDB: FOOD00085)

Herb and spice

Herb

Sweet bay (FooDB: FOOD00097)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	16.2 g/L	ALOGPS
logP	1.69	ALOGPS
logP	1.33	ChemAxon
logS	-0.79	ALOGPS
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	12.28 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