Results for:
PubChem ID: 12587

4-methylpentanoic Acid

Mass-Spectra

Compound Details

Synonymous names	4-Methylvaleric acid 4-METHYLPENTANOIC ACID Isocaproic acid 646-07-1 Isohexanoic acid Pentanoic acid, 4-methyl- Isobutylacetic acid 4-methyl-pentanoic acid Valeric acid, 4-methyl- 4-METHYL VALERIC ACID 4-Methyl-n-valeric acid 4,4-Dimethylbutanoic acid Isohexoic acid FEMA No. 3463 3-Methylbutane-1-carboxylic acid NSC 4126 4-methyl-Valeric acid MFCD00002803 4G4U8JA28T 4-Methylpentanoic acid-1-13C CHEBI:74903 NSC-4126 Isohexanoate Isohexoate 4-Methylvalerate 4-methyl-Valerate 4-methyl-pentanoate 4-methyl-n-valerate ISOBUTYLACETATE 4,4-Dimethylbutanoate 4MV EINECS 211-464-0 BRN 1741912 UNII-4G4U8JA28T AI3-04161 iso-caproic acid 4-Methylvaleric Acid (Isocaproic Acid) Isocaproic acid, 98% 4-methyl pentanoic acid 4,4-dimethylbutyric acid bmse000625 4-METHYLPENTANOICACID SCHEMBL25603 4-Methylvaleric acid, 99% 4-02-00-00944 (Beilstein Handbook Reference) Butyl2,4-dichlorophenoxyacetate WLN: QV2Y1&1 CHEMBL1230308 DTXSID8060951 NSC4126 HMS1732H05 LMFA01020076 STL168053 4-METHYLPENTANOIC ACID [FCC] 4-METHYLPENTANOIC ACID [FHFI] AKOS000121502 CS-W016598 DB03993 HY-W015882 MCULE-7691755837 LS-13180 SY001693 DB-003511 4-Methylpentanoic acid, >=98%, FCC, FG M0457 M0750 NS00021311 S6278 EN300-16604 C21399 J-515800 Q19597905 Z56347204 InChI=1/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8
Microorganism:	Yes
IUPAC name	4-methylpentanoic acid
SMILES	CC(C)CCC(=O)O
Inchi	InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
Formula	C6H12O2
PubChem ID	12587
Molweight	116.16
LogP	1.4
Atoms	8
Bonds	3
H-bond Acceptor	2
H-bond Donor	1
Chemical Classification	acids carboxylic acids organic acids
CHEBI-ID	74903
Supernatural-ID	SN0085045

mVOC Specific Details

Boiling Point	Degree Reference 199 median
MS-Links	MS-MS Spectrum 9529 MS-MS Spectrum 957 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad MS-MS Spectrum 201669 MS-MS Spectrum 4422 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative MS-MS Spectrum 4420 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative MS-MS Spectrum 9527 MS-MS Spectrum 955 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad MS-MS Spectrum 4421 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative MS-MS Spectrum 956 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad MS-MS Spectrum 16200 MS-MS Spectrum 9528 MS-MS Spectrum 16199 MS-MS Spectrum 16201 MS-MS Spectrum 4419 - EI-B (HITACHI M-80B) Positive
Massbank-Links	Massbank Spectrum MSBNK-BGC_Munich-RP015401 Massbank Spectrum MSBNK-BGC_Munich-RP015402 Massbank Spectrum MSBNK-BGC_Munich-RP015403 Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009188 Massbank Spectrum MSBNK-Keio_Univ-KO001404 Massbank Spectrum MSBNK-Keio_Univ-KO001405 Massbank Spectrum MSBNK-Keio_Univ-KO001406

Species emitting the compound

Kingdom Species Biological Function Origin/Habitat Reference Prokaryota Clostridium Sp. n/a NA Stotzky and Schenck 1976 Prokaryota Clostridium Bifermentans n/a NA Wiggins et al. 1985 Prokaryota Clostridium Sporogenes n/a NA Wiggins et al. 1985 Prokaryota Clostridium Difficile clinical exudates Julak et al. 2003 Prokaryota Clostridium Perfringens clinical exudates Julak et al. 2003 Prokaryota Clostridium Ramosum clinical exudates Julak et al. 2003 Prokaryota Clostridium Septicum clinical exudates Julak et al. 2003

Method

Kingdom Species Growth Medium Applied Method Verification Prokaryota Clostridium Sp. n/a n/a no Prokaryota Clostridium Bifermentans n/a n/a no Prokaryota Clostridium Sporogenes n/a n/a no Prokaryota Clostridium Difficile peptone/casein hydrolysate, yeast extract, beef extract, glucose GC-FID FSOT NUKOL yes Prokaryota Clostridium Perfringens peptone/casein hydrolysate, yeast extract, beef extract, glucose GC-FID FSOT NUKOL yes Prokaryota Clostridium Ramosum peptone/casein hydrolysate, yeast extract, beef extract, glucose GC-FID FSOT NUKOL yes Prokaryota Clostridium Septicum peptone/casein hydrolysate, yeast extract, beef extract, glucose GC-FID FSOT NUKOL yes