CSIR CIMAP AROMA | Compound Details

(E)-2-Octenoic Acid Details

: IUPAC Name

(E)-oct-2-enoic acid

:Chemical Class

Acid

:CAS Registry Number

:Description

As to unsaturated acids, those with eight carbon atoms, 2-octenoic acid (trans-8: 1[2]) and 2-octynoic acid (8:::1[2]), increase the susceptibility to infection and fluidity while low concentrations of monounsaturated acids with 14 and 18 carbon atoms, myristoleic acid (cis-14:1[9]) and oleic acid (cis-18:1[9]), reduce both the susceptibility to infection and the fluidity of the membrane.

:Fragrance Type

butterscotch

Physical and Chemical properties

PUBCHEM ID	5282714
Molecular Weight (mg/mol)	142.196
Molecular Formula	C8H14O2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
IUPAC Name	(E)-oct-2-enoic acid
Canonical SMILES	CCCCC/C=C/C(=O)O
PUBCHEM IUPAC INCHIKEY	CWMPPVPFLSZGCY-VOTSOKGWSA-N
Solubility Level	3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA	2.7
CACTVS TPSA	37.3
BBB Level	1
Absorption Level	0
EXT PPB#Prediction	1
AlogP98	2.72
EXT CYP2D6#Prediction	0

Toxicological Information

Mouse Female FDA	Non-Carcinogen
Mouse Male FDA	Multi-Carcinogen
Rat Female FDA	Single-Carcinogen
Rat Male FDA	Multi-Carcinogen
Ames Prediction	Non-Mutagen
Developmental / Reproductive Toxicity	Non-Toxic
Rat Oral LD50	2.49749 g/kg_body_weight
Ocular Irritancy	None
Hepatotoxic#Prediction	0
Effected Human Genes