CSIR CIMAP AROMA | Compound Details

Nonanoic Acid Details

: IUPAC Name

nonanoic acid

:Chemical Class

:CAS Registry Number

112-05-0

:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID	8158
Molecular Weight (g/mol)	158.238
Molecular Formula	C9H18O2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
IUPAC Name	nonanoic acid
Canonical SMILES	CCCCCCCCC(=O)O
PUBCHEM IUPAC INCHIKEY	FBUKVWPVBMHYJY-UHFFFAOYSA-N
Solubility Level	3
Vapour Pressure	-2.703

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA	37.3
BBB Level	1
Absorption Level	0
EXT PPB#Prediction	1
AlogP98	3.199
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	3.19384 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	112-05-0	AICDA	Mus musculus	pelargonic acid affects the expression of AICDA mRNA	affects^expression	22302311
2	112-05-0	BPIFA2	Mus musculus	pelargonic acid results in decreased expression of BPIFA2 mRNA	decreases^expression	11379042
3	112-05-0	CACNB3	Mus musculus	pelargonic acid results in decreased expression of CACNB3 mRNA	decreases^expression	11379042
4	112-05-0	CCL21C	Mus musculus	pelargonic acid results in decreased expression of CCL21C mRNA	decreases^expression	18242016
5	112-05-0	CCNA2	Mus musculus	pelargonic acid affects the expression of CCNA2 mRNA	affects^expression	22302311
6	112-05-0	CCNB1	Mus musculus	pelargonic acid affects the expression of CCNB1 mRNA	affects^expression	22302311
7	112-05-0	CCNE2	Mus musculus	pelargonic acid affects the expression of CCNE2 mRNA	affects^expression	22302311
8	112-05-0	CCR4	Mus musculus	pelargonic acid affects the expression of CCR4 mRNA	affects^expression	22302311
9	112-05-0	CD207	Mus musculus	pelargonic acid affects the expression of CD207 mRNA	affects^expression	22302311
10	112-05-0	CD47	Mus musculus	pelargonic acid results in increased expression of CD47 mRNA	increases^expression	11379042
11	112-05-0	CD5L	Mus musculus	pelargonic acid affects the expression of CD5L mRNA	affects^expression	22302311
12	112-05-0	CD86	Homo sapiens	pelargonic acid results in increased expression of CD86 protein	increases^expression	19665512
13	112-05-0	CDK1	Mus musculus	pelargonic acid affects the expression of CDK1 mRNA	affects^expression	22302311
14	112-05-0	COX8B	Mus musculus	pelargonic acid results in increased expression of COX8B mRNA	increases^expression	11379042
15	112-05-0	CTLA4	Mus musculus	pelargonic acid affects the expression of CTLA4 mRNA	affects^expression	22302311
16	112-05-0	CYP2F2	Mus musculus	pelargonic acid results in decreased expression of CYP2F2 mRNA	decreases^expression	11379042
17	112-05-0	DCPP2	Mus musculus	pelargonic acid results in increased expression of DCPP2 mRNA	increases^expression	11379042
18	112-05-0	DNAJB6	Mus musculus	pelargonic acid results in increased expression of DNAJB6 mRNA	increases^expression	11379042
19	112-05-0	ENO3	Mus musculus	pelargonic acid results in decreased expression of ENO3 mRNA	decreases^expression	11379042
20	112-05-0	FUS	Mus musculus	pelargonic acid results in increased expression of FUS mRNA	increases^expression	11379042
21	112-05-0	GADD45B	Mus musculus	pelargonic acid results in increased expression of GADD45B mRNA	increases^expression	11379042
22	112-05-0	GZMB	Mus musculus	pelargonic acid results in decreased expression of GZMB mRNA	decreases^expression	11379042
23	112-05-0	GZMB	Mus musculus	pelargonic acid results in increased expression of GZMB mRNA	increases^expression	18652873
24	112-05-0	HNRNPH3	Mus musculus	pelargonic acid results in decreased expression of HNRNPH3 mRNA	decreases^expression	11379042
25	112-05-0	HSP90AB1	Mus musculus	pelargonic acid results in increased expression of HSP90AB1 mRNA	increases^expression	11379042
26	112-05-0	HSPA4	Mus musculus	pelargonic acid results in increased expression of HSPA4 mRNA	increases^expression	11379042
27	112-05-0	IFI204	Mus musculus	pelargonic acid results in increased expression of IFI204 mRNA	increases^expression	11379042
28	112-05-0	IFNA5	Mus musculus	pelargonic acid results in increased expression of IFNA5 mRNA	increases^expression	11379042
29	112-05-0	IFNB1	Mus musculus	pelargonic acid results in increased expression of IFNB1 mRNA	increases^expression	11379042
30	112-05-0	IL12A	Mus musculus	pelargonic acid results in increased expression of IL12A mRNA	increases^expression	18652873
31	112-05-0	IL12B	Mus musculus	pelargonic acid affects the expression of IL12B mRNA	affects^expression	22302311
32	112-05-0	IL12B	Mus musculus	pelargonic acid results in increased expression of IL12B mRNA	increases^expression	11379042\|18652873
33	112-05-0	IL12B	Mus musculus	pelargonic acid results in increased expression of IL12B protein	increases^expression	18652873
34	112-05-0	IL15	Mus musculus	pelargonic acid results in increased expression of IL15 mRNA	increases^expression	11379042
35	112-05-0	IL1A	Mus musculus	pelargonic acid results in increased expression of IL1A mRNA	increases^expression	18652873
36	112-05-0	IL1B	Mus musculus	pelargonic acid results in increased expression of IL1B mRNA	increases^expression	11379042\|18652873
37	112-05-0	IL1B	Mus musculus	pelargonic acid results in increased expression of IL1B protein	increases^expression	18652873
38	112-05-0	IL1RL1	Mus musculus	pelargonic acid results in increased expression of IL1RL1 mRNA	increases^expression	11379042
39	112-05-0	IL2	Mus musculus	pelargonic acid results in increased expression of IL2 mRNA	increases^expression	11379042
40	112-05-0	IL2RA	Mus musculus	pelargonic acid affects the expression of IL2RA mRNA	affects^expression	22302311
41	112-05-0	IL3	Mus musculus	pelargonic acid results in increased expression of IL3 mRNA	increases^expression	11379042
42	112-05-0	IL4	Mus musculus	pelargonic acid affects the expression of IL4 mRNA	affects^expression	22302311
43	112-05-0	IL7	Mus musculus	pelargonic acid results in increased expression of IL7 mRNA	increases^expression	11379042
44	112-05-0	ITGAV	Mus musculus	pelargonic acid affects the expression of ITGAV mRNA	affects^expression	22302311
45	112-05-0	L1MD-A1	Mus musculus	pelargonic acid results in increased expression of L1MD-A1 mRNA	increases^expression	11379042
46	112-05-0	LGALS7	Mus musculus	pelargonic acid affects the expression of LGALS7 mRNA	affects^expression	22302311
47	112-05-0	LY6I	Mus musculus	pelargonic acid results in decreased expression of LY6I mRNA	decreases^expression	18242016
48	112-05-0	MAP3K7	Mus musculus	pelargonic acid results in decreased expression of MAP3K7 mRNA	decreases^expression	11379042
49	112-05-0	MCPT8	Mus musculus	pelargonic acid affects the expression of MCPT8 mRNA	affects^expression	22302311
50	112-05-0	MKI67	Mus musculus	pelargonic acid affects the expression of MKI67 mRNA	affects^expression	22302311
51	112-05-0	MUCL1	Mus musculus	pelargonic acid results in increased expression of MUCL1 mRNA	increases^expression	11379042
52	112-05-0	MUP4	Mus musculus	pelargonic acid results in increased expression of MUP4 mRNA	increases^expression	11379042
53	112-05-0	NFKB1	Mus musculus	pelargonic acid results in decreased expression of NFKB1 mRNA	decreases^expression	11379042
54	112-05-0	PPARA	Homo sapiens	pelargonic acid results in increased activity of PPARA protein	increases^activity	23391484
55	112-05-0	PROL1	Mus musculus	pelargonic acid results in decreased expression of PROL1 mRNA	decreases^expression	11379042
56	112-05-0	RCN1	Mus musculus	pelargonic acid results in increased expression of RCN1 mRNA	increases^expression	11379042
57	112-05-0	RHOA	Mus musculus	pelargonic acid results in increased expression of RHOA mRNA	increases^expression	11379042
58	112-05-0	SMAD1	Mus musculus	pelargonic acid results in increased expression of SMAD1 mRNA	increases^expression	11379042
59	112-05-0	SRSF7	Mus musculus	pelargonic acid results in increased expression of SRSF7 mRNA	increases^expression	11379042
60	112-05-0	TIMD2	Mus musculus	pelargonic acid affects the expression of TIMD2 mRNA	affects^expression	22302311
61	112-05-0	TNF	Mus musculus	pelargonic acid results in increased expression of TNF mRNA	increases^expression	18652873
62	112-05-0	USP8	Mus musculus	pelargonic acid results in increased expression of USP8 mRNA	increases^expression	11379042
63	112-05-0	YWHAQ	Mus musculus	pelargonic acid results in increased expression of YWHAQ mRNA	increases^expression	11379042

Serial No.	Activity Name	Details	References (PubMed)	Other details EPA (U.S)	Clinical Trials (U.S. NIH)
1				112-05-0	Nonanoic Acid

Plant Variety and Essential oils

Serial No.	Plant Name	Variety Name	Essential Oil
1	Scotch spearmint	Pratik	Mentha x gracilis Pratik essential oil
2	White turmeric		Curcuma zedoaria essential oil
3	Blackcurrant		Ribes nigrum essential oil

Print Back

Compound Image

2D Structure

Download

Download Sdf File Download PDB File Download MOL File

View Similar Structures (External DB)

AromaDb: A Database of Plant's Aroma Molecules

AROMA: A Database of Plant's Aroma Molecules