Results for:
PubChem ID: 7945

Ethyl 3-methylbutanoate

Mass-Spectra

Compound Details

Synonymous names	Ethylisovalerate Ethyl isopentanoate Ethyl isovalerianate PPXUHEORWJQRHJ-UHFFFAOYSA- PPXUHEORWJQRHJ-UHFFFAOYSA-N ETHYL ISOVALERATE NATURAL ETHYL ISOVALERATE Ethyl beta-methylbutyrate Isopentanoic acid ethyl ester Ethyl iso-pentanoate Ethyl isovalerate, analytical standard Isovaleric Acid Ethyl Ester ethyl iso-valerate Ethyl 3-methylbutanoate AC1L1PWX Ethyl 3-methylbutyrate ACMC-1BQVM Nat. Ethyl Isovalerate AC1Q34NZ Isovaleric acid, ethyl ester 3-Methylbutanoic acid ethyl ester ethyl 3-methyl-butanoate Ethyl isovalerate (natural) 3-Methylbutyric acid ethyl ester KSC489Q3L NSC8869 SCHEMBL27828 7792AF 3-Methyl-butanoic acid ethyl ester I0194 CTK3I9835 Ethyl isovalerate, 98% 3-methyl-butyric acid ethyl ester ZINC388077 CCRIS 1345 C12290 LS-2365 OR199856 SBB061114 OR012086 ZB011269 NSC 8869 CHEMBL3183097 NSC-8869 DTXSID3047057 CHEBI:31571 TRA0080160 SC-26816 ANW-15965 AN-22519 CJ-03100 DSSTox_GSID_47057 KB-51604 ZINC00388077 LMFA07010511 MFCD00009203 DSSTox_RID_82074 DSSTox_CID_27057 AI3-21996 9ZZ5597636 RTR-033998 ST51047176 TR-033998 AKOS008947869 J-002174 I14-2584 Butanoicacid, 3-methyl-, ethyl ester FEMA No. 2463 FT-0627532 FT-0626198 BRN 1744677 UNII-9ZZ5597636 Tox21_301194 108-64-5 Butanoic acid, 3-methyl-, ethyl ester F1905-7028 Ethyl isovalerate, >=98%, FCC, FG (CH3)2CHCH2C(O)OC2H5 WLN: 2OV1Y1 & 1 Butyric acid, 3-methyl-, ethyl ester NCGC00248327-01 MCULE-1409113611 NCGC00255092-01 EINECS 203-602-3 CAS-108-64-5 Ethyl isovalerate, natural, >=98%, FCC, FG 117442-70-3 MolPort-001-791-909 Ethyl isovalerate, purum, >=97.0% (GC) WE(2:0/4:0(3Me)) Butyric acid, 3-methyl-, ethyl ester (6CI,7CI,8CI) InChI=1/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3
Microorganism:	Yes
IUPAC name	ethyl 3-methylbutanoate
SMILES	CCOC(=O)CC(C)C
Inchi	InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3
Formula	C7H14O2
PubChem ID	7945
Molweight	130.187
LogP	1.71
Atoms	23
Bonds	22
H-bond Acceptor	1
H-bond Donor	0
Chemical Classification	Esters alkenes

mVOC Specific Details

MS-Links	MS-MS Spectrum 108001 MS-MS Spectrum 175113 MS-MS Spectrum 108000 MS-MS Spectrum 175114 MS-MS Spectrum 175115 MS-MS Spectrum 108002
1D-NMR-Links	1D NMR Spectrum 4045 1D NMR Spectrum 3786

Microorganisms emitting the compound

Kingdom Species Biological Function Origin/Habitat Reference Bacteria Staphylococcus Aureus n/a Hettinga et al., 2008 Bacteria Coagulase-negative Staphylococci n/a Hettinga et al., 2008 Bacteria Streptococcus Dysgalactiae n/a Hettinga et al., 2008 Bacteria Streptococcus Uberis n/a Hettinga et al., 2008 Fungi Geotrichum Candidum compost mixed with milky fermented product Zirbes et al. 2020 Bacteria Nannocystis Exedens Na EB37 n/a Dickschat et al., 2007 Fungi Tuber Aestivum n/a T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region Cullere et al., 2010 Fungi Tuber Melanosporum n/a T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region Cullere et al., 2010 Fungi Tuber Aestivum n/a Agricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain). Diaz et al., 2003 Fungi Tuber Borchii T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b Fungi Tuber Melanosporum n/a Agricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain). Diaz et al., 2003

Method

Kingdom Species Growth Medium Applied Method Verification Bacteria Staphylococcus Aureus Milk HS-SPME/GC-MS Bacteria Coagulase-negative Staphylococci Milk HS-SPME/GC-MS Bacteria Streptococcus Dysgalactiae Milk HS-SPME/GC-MS Bacteria Streptococcus Uberis Milk HS-SPME/GC-MS Fungi Geotrichum Candidum medium 863 SPME-GC-MS yes Bacteria Nannocystis Exedens Na EB37 n/a n/a Fungi Tuber Aestivum n/a Gas chromatography-olfactometry (GC-O) Fungi Tuber Melanosporum n/a Gas chromatography-olfactometry (GC-O) Fungi Tuber Aestivum n/a Headspace solid-phase microextraction (HS-SPME) combined with GC-MS Fungi Tuber Borchii Yes Fungi Tuber Melanosporum n/a Headspace solid-phase microextraction (HS-SPME) combined with GC-MS