Results for:
PubChem ID: 12180

Methyl Butanoate

Mass-Spectra

Compound Details

Synonymous names
Methyl butyrate
Methyl butanoate
623-42-7
Butanoic acid, methyl ester
METHYL N-BUTYRATE
Butyric acid, methyl ester
Methyl n-butanoate
Methyl-n-butyrate
n-Butyric acid methyl ester
FEMA No. 2693
Butyric acid methyl ester
Methyl butyrate (natural)
NSC 9380
HSDB 5721
Butanoic acid methyl ester
EINECS 210-792-1
UNII-CGX598508O
BRN 1740743
DTXSID5047083
AI3-06009
CGX598508O
NSC-9380
Methyl ester of butanoic acid
DTXCID3027083
CHEBI:88806
4-02-00-00786 (Beilstein Handbook Reference)
MFCD00009391
WE(1:0/4:0)
UN1237
Methyl butyrate, 99%
methanol I ethyl acetate
methanol - ethyl acetate
methyl 3-methylpropionate
Butyric acid-methyl ester
METHYL-N-BUTANOATE
n-C3H7COOCH3
C04 FAME
SCHEMBL13685
METHYL BUTYRATE [MI]
WLN: 3VO1
CHEMBL15859
METHYL BUTYRATE [FCC]
BUTYRIC ACID METHYLESTER
METHYL BUTYRATE [FHFI]
Methyl butyrate, >=98%, FG
METHYL N-BUTYRATE [HSDB]
NSC9380
Methyl butyrate, analytical standard
Tox21_301821
LMFA07010528
N-BUTYRIC ACID, METHYL ESTER
AKOS008907317
MCULE-1092030267
UN 1237
Methyl butyrate, natural, >=98%, FG
NCGC00256040-01
CAS-623-42-7
LS-13072
DB-054136
B0763
NS00012861
EN300-70279
n-Butyric acid methyl ester [standard material]
Methyl butyrate [UN1237] [Flammable liquid]
Q420701
J-522595
5ADC8486-F8C0-4A7A-ACD5-2234D52DE6E0
4-Methylumbelliferyl-N-acetyl-beta-D-galactosaminidehydrate
Methyl butyrate, certified reference material, TraceCERT(R)
InChI=1/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H
Microorganism:

Yes

IUPAC namemethyl butanoate
SMILESCCCC(=O)OC
InchiInChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3
FormulaC5H10O2
PubChem ID12180
Molweight102.13
LogP1.3
Atoms7
Bonds3
H-bond Acceptor2
H-bond Donor0
Chemical Classificationesters
CHEBI-ID88806
Supernatural-IDSN0380367

mVOC Specific Details

Boiling Point
DegreeReference
102.8 °C peer reviewed
Volatilization
The Henry's Law constant for methyl n-butyrate is 2.05X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that methyl n-butyrate is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5 days(SRC). Methyl n-butyrate's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of methyl n-butyrate from dry soil surfaces may exist(SRC) based upon a vapor pressure of 32.3 mm Hg(3).
Literature: (1) Buttery RG et al; J Agric Food Chem 17: 385-89 (1969) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Yaws CL; Handbook of Vapor Pressure. Vol 2 C5-C7 Compounds. Houston, TX: Gulf Pub Co (1994)
Soil Adsorption
The Koc of methyl n-butyrate is estimated as 120(SRC), using a log Kow of 1.29(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that methyl n-butyrate is expected to have high mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 14 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
32.3 mm Hg @ 25 deg CYaws CL; Handbook of Vapor Pressure. Vol 2 C5-C7 Compounds. Houston, TX: Gulf Pub Co (1994)
MS-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANADavis et al. 2020
EukaryotaTuber Aestivumn/aAyme Truffe of Grignan, 26230 FranceMarch et al. 2006
EukaryotaTuber Brumalen/aAyme Truffe of Grignan, 26230 FranceMarch et al. 2006
EukaryotaTuber Melanosporumn/aAyme Truffe of Grignan, 26230 FranceMarch et al. 2006
EukaryotaTuber Mesentericumn/aAyme Truffe of Grignan, 26230 FranceMarch et al. 2006
EukaryotaTuber Rufumn/aAyme Truffe of Grignan, 26230 FranceMarch et al. 2006
EukaryotaTuber Simonean/aAyme Truffe of Grignan, 26230 FranceMarch et al. 2006
ProkaryotaPseudomonas FluorescensNACheng et al. 2016
ProkaryotaRalstonia SolanacearumnanaSpraker et al. 2014
ProkaryotaActinomycetes Sp.n/aNASchulz and Dickschat 2007
ProkaryotaStreptomyces Ciscaucasicuspotentially involved in antifungal activityNACordovez et al. 2015
ProkaryotaStreptomyces Antibioticusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Aureofaciensn/aNASchöller et al. 2002
ProkaryotaStreptomyces Coelicolorn/aNASchöller et al. 2002
ProkaryotaStreptomyces Hirsutusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Hygroscopicusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Murinusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Thermoviolaceusn/aNASchöller et al. 2002
EukaryotaTuber MesentericumNoneNoneMarch et al. 2006
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaLB brothSPME/GCxGC-MSno
EukaryotaTuber Aestivumn/aPressure balanced head-space sampling and GC/TOF-MSno
EukaryotaTuber Brumalen/aPressure balanced head-space sampling and GC/TOF-MSno
EukaryotaTuber Melanosporumn/aPressure balanced head-space sampling and GC/TOF-MSno
EukaryotaTuber Mesentericumn/aPressure balanced head-space sampling and GC/TOF-MSno
EukaryotaTuber Rufumn/aPressure balanced head-space sampling and GC/TOF-MSno
EukaryotaTuber Simonean/aPressure balanced head-space sampling and GC/TOF-MSno
ProkaryotaPseudomonas FluorescensKings B + rif,+kann; PDA GC-Q-TOF-MSno
ProkaryotaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSno
ProkaryotaActinomycetes Sp.n/an/ano
ProkaryotaStreptomyces CiscaucasicusGA-mediumSPME/GC-MS no
ProkaryotaStreptomyces AntibioticusEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces AureofaciensEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces CoelicolorEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces HirsutusEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces HygroscopicusEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces MurinusEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces ThermoviolaceusEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
EukaryotaTuber MesentericumNonePressure balanced head-space sampling and GC/TOF-MSno