CSIR CIMAP AROMA | Compound Details

Octanoic Acid Details

: IUPAC Name

octanoic acid

:Chemical Class

:CAS Registry Number

124-07-2

:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID	379
Molecular Weight (mg/mol)	144.211
Molecular Formula	C8H16O2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
IUPAC Name	octanoic acid
Canonical SMILES	CCCCCCCC(=O)O
PUBCHEM IUPAC INCHIKEY	WWZKQHOCKIZLMA-UHFFFAOYSA-N
Solubility Level	4
Vapour Pressure	-2.313

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA	37.3
BBB Level	1
Absorption Level	0
EXT PPB#Prediction	1
AlogP98	2.743
EXT CYP2D6#Prediction	0

Toxicological Information

Mouse Female FDA	Non-Carcinogen
Mouse Male FDA	Single-Carcinogen
Rat Female FDA	Non-Carcinogen
Rat Male FDA	Non-Carcinogen
Ames Prediction	Non-Mutagen
Developmental / Reproductive Toxicity	Non-Toxic
Rat Oral LD50	2.68448 g/kg_body_weight
Ocular Irritancy	None
Hepatotoxic#Prediction	0
Effected Human Genes

Ecological Information

Aerobic Biodegradability Prediction	Degradable

Hazard(s) Identification

Physical hazards	not classified
Health hazards	Moderate
Environmental hazards	not classified

About Table Headings

Compound Biological Activity

Serial No.	Cas No	Gene Symbol	Organism	Interaction	Interaction Actions	PubMed Id
1	124-07-2	ATF3	Homo sapiens	octanoic acid results in increased expression of ATF3 mRNA	increases^expression	27965148
2	124-07-2	ATF3	Homo sapiens	octanoic acid results in increased expression of ATF3 mRNA	increases^expression	27965148
3	124-07-2	CAV1	Mus musculus	[octanoic acid co-treated with Dexamethasone] results in increased expression of CAV1 protein	affects^cotreatment\|increases^expression	14984747
4	124-07-2	CAV1	Mus musculus	[octanoic acid co-treated with Dexamethasone] results in increased expression of CAV1 protein	affects^cotreatment\|increases^expression	14984747
5	124-07-2	CAV1	Mus musculus	[SB 203580 results in decreased activity of MAPK14 protein] inhibits the reaction [[octanoic acid co-treated with Dexamethasone] results in increased expression of CAV1 protein]	affects^cotreatment\|decreases^activity\|decreases^reaction\|increases^expression	14984747
6	124-07-2	CAV1	Mus musculus	[SB 203580 results in decreased activity of MAPK14 protein] inhibits the reaction [[octanoic acid co-treated with Dexamethasone] results in increased expression of CAV1 protein]	affects^cotreatment\|decreases^activity\|decreases^reaction\|increases^expression	14984747
7	124-07-2	CXCL8	Homo sapiens	octanoic acid results in increased expression of CXCL8 mRNA	increases^expression	27965148
8	124-07-2	CXCL8	Homo sapiens	octanoic acid results in increased expression of CXCL8 mRNA	increases^expression	27965148
9	124-07-2	MAPK14	Mus musculus	[SB 203580 results in decreased activity of MAPK14 protein] inhibits the reaction [[octanoic acid co-treated with Dexamethasone] results in increased expression of PPARG protein alternative form]	affects^cotreatment\|decreases^activity\|decreases^reaction\|increases^expression	14984747
10	124-07-2	MAPK14	Mus musculus	[SB 203580 results in decreased activity of MAPK14 protein] inhibits the reaction [[octanoic acid co-treated with Dexamethasone] results in increased expression of PPARG protein alternative form]	affects^cotreatment\|decreases^activity\|decreases^reaction\|increases^expression	14984747
11	124-07-2	NEFH	Rattus norvegicus	octanoic acid affects the expression of NEFH mRNA	affects^expression	22954530
12	124-07-2	NEFH	Rattus norvegicus	octanoic acid affects the expression of NEFH mRNA	affects^expression	22954530
13	124-07-2	NR1H2	Mus musculus	octanoic acid binds to and results in increased activity of NR1H2 protein	affects^binding\|increases^activity	16731579
14	124-07-2	NR1H2	Mus musculus	octanoic acid binds to and results in increased activity of NR1H2 protein	affects^binding\|increases^activity	16731579
15	124-07-2	PPARA	Homo sapiens	octanoic acid binds to and results in increased activity of PPARA protein	affects^binding\|increases^activity	16731579
16	124-07-2	PPARA	Homo sapiens	octanoic acid binds to and results in increased activity of PPARA protein	affects^binding\|increases^activity	16731579
17	124-07-2	PPARB	Mus musculus	octanoic acid binds to and results in increased activity of PPARB protein	affects^binding\|increases^activity	16731579
18	124-07-2	PPARB	Mus musculus	octanoic acid binds to and results in increased activity of PPARB protein	affects^binding\|increases^activity	16731579
19	124-07-2	PPARG	Mus musculus	[octanoic acid co-treated with Dexamethasone] results in increased expression of PPARG protein alternative form	affects^cotreatment\|increases^expression	14984747
20	124-07-2	PPARG	Mus musculus	[octanoic acid co-treated with Dexamethasone] results in increased expression of PPARG protein alternative form	affects^cotreatment\|increases^expression	14984747