Results for:
PubChem ID: 12587

4-methylpentanoic Acid

Mass-Spectra

Compound Details

Synonymous names	Isohexanoate Isobutylacetic acid Isocaproate Isohexoate FGKJLKRYENPLQH-UHFFFAOYSA-N Isohexanoic acid Isocaproic acid 4-Methylvalericacid Isohexoic acid 4-Methylvalerate 4-METHYLPENTANOIC ACID AC1L1ZWX 4MV 4-methyl-pentanoate 4-Methylvaleric acid 4-methyl-Valerate Isohexanoic acid, mixed isomers 4,4-Dimethylbutanoate 4-methyl-pentanoic acid ACMC-1B3NG 4,4-Dimethylbutanoic acid 4-METHYL VALERIC ACID KSC353A5H 4-methyl-Valeric acid 4,4-dimethylbutyric acid SCHEMBL25603 9893AB 4-methyl-n-valerate 3-Methylbutane-1-carboxylic acid Isohexanoic acid (mixed isomers) NSC4126 CTK2F3053 M0750 4G4U8JA28T M0457 HMDB00689 DB03993 4-Methyl-n-valeric acid Pentanoicacid, 4-methyl- HMS1732H05 UNII-4G4U8JA28T ZINC391113 bmse000625 C21399 DTXSID8060951 WLN: QV2Y1&1 NSC 4126 NSC-4126 OR000395 OR111223 OR111224 SBB065829 CHEMBL1230308 STL168053 CHEBI:74903 Y-9848 Pentanoic acid, 4-methyl- SC-57917 TRA0000401 TL8004601 LS-84480 4-Methylvaleric acid, 99% ANW-41617 AN-20469 AK-94868 LMFA01020076 Valeric acid, 4-methyl- MFCD00002803 TR-022107 AI3-04161 KB-193353 DB-003511 RTR-022107 ST45029000 J-515800 AKOS000121502 Z56347204 I04-0481 FEMA No. 3463 BRN 1741912 FT-0619146 646-07-1 1331-16-4 1866-94-0 MCULE-7691755837 EINECS 211-464-0 38784-67-7 4-Methylpentanoic acid, >=98%, FCC, FG MolPort-001-788-350 Valeric acid, 4-methyl- (8CI) 11226-EP2316827A1 11226-EP2298766A1 4-02-00-00944 (Beilstein Handbook Reference) 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	1.65
Atoms	20
Bonds	19
H-bond Acceptor	2
H-bond Donor	1
Chemical Classification	Acids carboxylic acids

mVOC Specific Details

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

Microorganisms emitting the compound

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

Method

Kingdom Species Growth Medium Applied Method Verification Bacteria Clostridium Bifermentans n/a n/a Bacteria Clostridium Difficile peptone/casein hydrolysate, yeast extract, beef extract, glucose GC-FID FSOT NUKOL yes Bacteria Clostridium Perfringens peptone/casein hydrolysate, yeast extract, beef extract, glucose GC-FID FSOT NUKOL yes Bacteria Clostridium Ramosum peptone/casein hydrolysate, yeast extract, beef extract, glucose GC-FID FSOT NUKOL yes Bacteria Clostridium Septicum peptone/casein hydrolysate, yeast extract, beef extract, glucose GC-FID FSOT NUKOL yes Bacteria Clostridium Sp. n/a n/a Bacteria Clostridium Sporogenes n/a n/a