Results for:
PubChem ID: 7945

Ethyl 3-methylbutanoate

Mass-Spectra

Compound Details

Synonymous names	ETHYL ISOVALERATE 108-64-5 Ethyl 3-methylbutanoate Ethyl 3-methylbutyrate Ethyl isopentanoate Isovaleric acid, ethyl ester Butanoic acid, 3-methyl-, ethyl ester Ethyl beta-methylbutyrate Ethyl isovalerianate 3-Methylbutyric acid ethyl ester 3-Methylbutanoic acid ethyl ester FEMA No. 2463 Butyric acid, 3-methyl-, ethyl ester Ethyl iso-pentanoate ethyl 3-methyl-butanoate Isovaleric Acid Ethyl Ester Isopentanoic acid ethyl ester DTXSID3047057 CHEBI:31571 NSC-8869 WE(2:0/4:0(3Me)) 9ZZ5597636 Ethyl Isovalerate(Isovaleric Acid Ethyl Ester) Ethyl isovalerate (natural) CCRIS 1345 NSC 8869 EINECS 203-602-3 BRN 1744677 AI3-21996 ethyl iso-valerate UNII-9ZZ5597636 MFCD00009203 Ethyl isovalerate, 98% SCHEMBL27828 ETHYL ISOVALERATE [MI] ETHYL ISOVALERATE [FCC] Butyric acid, 3-methyl-, ethyl ester (6CI,7CI,8CI) CHEMBL3183097 DTXCID1027057 ETHYL ISOVALERATE [FHFI] FEMA 2463 PPXUHEORWJQRHJ-UHFFFAOYSA- NSC8869 3-methyl-butyric acid ethyl ester (CH3)2CHCH2C(O)OC2H5 WLN: 2OV1Y1 & 1 3-Methyl-butanoic acid ethyl ester Tox21_301194 LMFA07010511 Ethyl isovalerate, analytical standard AKOS008947869 MCULE-1409113611 Ethyl isovalerate, >=98%, FCC, FG NCGC00248327-01 NCGC00255092-01 CAS-108-64-5 LS-13340 Ethyl isovalerate, purum, >=97.0% (GC) I0194 NS00012424 Ethyl isovalerate, natural, >=98%, FCC, FG J-002174 Q2815995 F1905-7028 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	130.18
LogP	1.7
Atoms	9
Bonds	4
H-bond Acceptor	2
H-bond Donor	0
Chemical Classification	esters
CHEBI-ID	31571
Supernatural-ID	SN0292052

mVOC Specific Details

Boiling Point	Degree Reference 131 median
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
Massbank-Links	Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP004943 Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005299

Species emitting the compound

Kingdom Species Biological Function Origin/Habitat Reference Prokaryota Staphylococcus Aureus NA NA Filipiak et al. 2012 Prokaryota Staphylococcus Aureus China Center of Industrial Culture collection Wang et al. 2018 Eukaryota Aspergillus Clavatus NA Dickschat et al. 2018 Prokaryota Bacillus Sp. stimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentration avocado trees (Persea americana) rhizosphere Gamboa-Becerra et al. 2022 Prokaryota Brevibacillus Agri stimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentration avocado trees (Persea americana) rhizosphere Gamboa-Becerra et al. 2022 Prokaryota Bacillus Tequilensis antifungal activity against the hyphae growth of Ceratocystis fimbriata rhizosphere soil of a sweet potato variety (Xushu-36) from Xuzhou Academy of Agricultural Sciences in China in 2016 Xu et al. 2021 Prokaryota Staphylococcus Aureus n/a NA Hettinga et al. 2008 Prokaryota Streptococcus Uberis n/a NA Hettinga et al. 2008 Prokaryota Streptococcus Dysgalactiae n/a NA Hettinga et al. 2008 Prokaryota Coagulase-negative Staphylococci n/a NA Hettinga et al. 2008 Eukaryota Geotrichum Candidum compost mixed with milky fermented product Zirbes et al. 2011 Prokaryota Nannocystis Exedens n/a NA Dickschat et al. 2007 Eukaryota 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 Eukaryota 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 Eukaryota 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 Eukaryota 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 Eukaryota 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 Prokaryota Lentilactobacillus Buchneri NA NA Squara et al. 2022 Prokaryota Lacticaseibacillus Paracasei NA NA Squara et al. 2022 Eukaryota Metschnikowia Pulcherrima NA NA Ljunggren et al. 2019 Eukaryota Saccharomyces Cerevisiae NA NA Harris et al. 2021 Eukaryota Aureobasidium Pullulans NA NA Mozūraitis et al. 2022 Eukaryota Cryptococcus Wieringae NA NA Mozūraitis et al. 2022 Eukaryota Pichia Fermentans NA NA Mozūraitis et al. 2022 Eukaryota Saccharomyces Paradoxus NA NA Mozūraitis et al. 2022 Eukaryota Torulaspora Delbrueckii NA NA Mozūraitis et al. 2022 Eukaryota Metschnikowia Pulcherrima NA NA Mozūraitis et al. 2022 Eukaryota Wickerhamomyces Anomalus NA NA Zhao et al. 2022 Lentinula Edodes Geng et al. 2024 Saccharomyces Cerevisiae Peng et al. 2023

Method

Kingdom Species Growth Medium Applied Method Verification Prokaryota Staphylococcus Aureus tryptic soy broth TD/GC-MS no Prokaryota Staphylococcus Aureus Sodium chloride broth SPME, GC-MS no Eukaryota Aspergillus Clavatus medium 129 CLSA-GCMS no Prokaryota Bacillus Sp. LB media SPME/GC-MS no Prokaryota Brevibacillus Agri LB media SPME/GC-MS no Prokaryota Bacillus Tequilensis LB media HS-SPME/GC-MS no Prokaryota Staphylococcus Aureus Milk HS-SPME/GC-MS no Prokaryota Streptococcus Uberis Milk HS-SPME/GC-MS no Prokaryota Streptococcus Dysgalactiae Milk HS-SPME/GC-MS no Prokaryota Coagulase-negative Staphylococci Milk HS-SPME/GC-MS no Eukaryota Geotrichum Candidum medium 863 SPME-GC-MS yes Prokaryota Nannocystis Exedens n/a n/a no Eukaryota Tuber Melanosporum n/a Gas chromatography-olfactometry (GC-O) no Eukaryota Tuber Aestivum n/a Gas chromatography-olfactometry (GC-O) no Eukaryota Tuber Aestivum n/a Headspace solid-phase microextraction (HS-SPME) combined with GC-MS no Eukaryota Tuber Melanosporum n/a Headspace solid-phase microextraction (HS-SPME) combined with GC-MS no Eukaryota Tuber Borchii yes Prokaryota Lentilactobacillus Buchneri maize silage HS-SPME coupled with GC-TOF MS no Prokaryota Lacticaseibacillus Paracasei maize silage HS-SPME coupled with GC-TOF MS no Eukaryota Metschnikowia Pulcherrima liquid YPD medium GC-MS no Eukaryota Saccharomyces Cerevisiae malt extract broth HS-SPME with GC-MS no Eukaryota Aureobasidium Pullulans YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar) SPME-GC-MS no Eukaryota Cryptococcus Wieringae YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar) SPME-GC-MS no Eukaryota Pichia Fermentans YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar) SPME-GC-MS no Eukaryota Saccharomyces Paradoxus YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar) SPME-GC-MS no Eukaryota Torulaspora Delbrueckii YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar) SPME-GC-MS no Eukaryota Metschnikowia Pulcherrima YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar) SPME-GC-MS no Eukaryota Wickerhamomyces Anomalus synthetic grape juice HS-SPME no Lentinula Edodes Jiuqu (traditional wheat Qu) GC-IMS no Saccharomyces Cerevisiae sea buckthorn juice HS-SPME-GC–MS/UHPLC–MS no