ChemFOnt: Showing chemical card for Hex-trans-2-en-1-ol (CFc000333532)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:13:42 UTC

Chemfont ID

CFc000333532

Molecule Identification

Common Name

Hex-trans-2-en-1-ol

Definition

Hex-trans-2-en-1-ol, also known as trans-2-hexenol or 2-hexenyl alcohol, 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, hex-trans-2-en-1-ol is considered to be a fatty alcohol lipid molecule. Hex-trans-2-en-1-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). Hex-trans-2-en-1-ol is a fresh, fruity, and green tasting compound and can be found in a number of food items such as tea, pulses, sweet orange, and fruits, which makes hex-trans-2-en-1-oll a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(e)-2-Hexen-1-ol	ChEBI
(e)-2-Hexenol	ChEBI
2-(e)-Hexenol	ChEBI
trans-2-Hexen-1-ol	ChEBI
trans-2-Hexenol	ChEBI
trans-Hex-2-en-1-ol	ChEBI
2-Hexenol	HMDB
2-Hexenyl alcohol	HMDB
3-Propylallyl alcohol	HMDB
FEMA 2562	HMDB
Hex-2-en-1-ol	HMDB
(2E)-2-Hexen-1-ol	HMDB
(E)-2-Hexene-1-ol	HMDB
1-Hydroxy-2-trans-hexene	HMDB
2-Hexen-1-ol	HMDB
n-Hex-trans-2-en-1-ol	HMDB
trans-2-Hexene-1-ol	HMDB
trans-4-Ethyl-2-buten-1-ol	HMDB

Chemical Formula

C₆H₁₂O

Average Molecular Weight

100.1589

Monoisotopic Molecular Weight

100.088815006

IUPAC Name

(2E)-hex-2-en-1-ol

Traditional Name

(2E)-hex-2-en-1-ol

CAS Registry Number

928-95-0

SMILES

CCC\C=C\CO

InChI Identifier

InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+

InChI Key

ZCHHRLHTBGRGOT-SNAWJCMRSA-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 (LMFA05000060 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0030952)

Food

Fruit

Berry

Bilberry (FooDB: FOOD00193)
Highbush blueberry (FooDB: FOOD00191)

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)
Common wheat (FooDB: FOOD00187)

Tea

Herb and spice

Herb

Spearmint (FooDB: FOOD00112)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	13.5 g/L	ALOGPS
logP	1.79	ALOGPS
logP	1.49	ChemAxon
logS	-0.87	ALOGPS
pKa (Strongest Acidic)	16.08	ChemAxon
pKa (Strongest Basic)	-2.3	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	32.3 m³·mol⁻¹	ChemAxon
Polarizability	12.47 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