Compound: Methyl butyrate
SMILES: O=C(OC)CCC
InChIKey: UUIQMZJEGPQKFD-UHFFFAOYSA-N
Synonyms: Methyl butyrate, Methyl butanoate, 623-42-7, Butanoic acid, methyl ester, METHYL N-BUTYRATE, Methyl n-butanoate, Methyl-n-butyrate, FEMA No. 2693, DTXSID5047083, CGX598508O, NSC-9380, DTXCID3027083, RefChem:6020, 210-792-1, Butyric acid, methyl ester, Butyric acid methyl ester, n-Butyric acid methyl ester, NSC 9380, MFCD00009391, Methyl ester of butanoic acid, WE(1:0/4:0), BUTYRIC ACID METHYLESTER, Methyl butyrate (natural), HSDB 5721, EINECS 210-792-1, UN1237, Butanoic acid methyl ester, BRN 1740743, UNII-CGX598508O, AI3-06009, Methyl butyrate, 99%, methanol I ethyl acetate, methanol - ethyl acetate, methyl 3-methylpropionate, Butyric acid-methyl ester, n-C3H7COOCH3, C04 FAME, SCHEMBL13685, SCHEMBL43951, SCHEMBL49917, METHYL BUTYRATE [MI], 4-02-00-00786 (Beilstein Handbook Reference), WLN: 3VO1, CHEMBL15859, METHYL BUTYRATE [FCC], SCHEMBL127322, METHYL BUTYRATE [FHFI], SCHEMBL1986252, SCHEMBL2409906, SCHEMBL5579329, SCHEMBL8087059, SCHEMBL8624435, SCHEMBL9193715, Methyl butyrate, >=98%, FG, CHEBI:88806, METHYL N-BUTYRATE [HSDB], NSC9380, AAA62342, Methyl butyrate, analytical standard, Tox21_301821, LMFA07010528, SBB061104, AKOS008907317, MSK1802-1000H, EBC-613078, UN 1237, Methyl butyrate, natural, >=98%, FG, NCGC00256040-01, CAS-623-42-7, LS-13072, DB-054136, B0763, NS00012861, ST51047170, EN300-70279, Methyl butyrate Solution in Hexane, 1000ug/mL, n-Butyric acid methyl ester [standard material], Methyl butyrate [UN1237]  [Flammable liquid], Q420701, 5ADC8486-F8C0-4A7A-ACD5-2234D52DE6E0, Methyl butyrate, certified reference material, TraceCERT(R), InChI=1/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H
Theoretical properties:
molecular_formula: C5H10O2
molecular_weight: 102.13 g/mol
exact_mass: 102.068079557 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 7
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: APPLE-LIKE ODOR
boiling_point: 216 °F at 760 mmHg (NTP, 1992)
melting_point: -139 °F (NTP, 1992)
density: 0.8984 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: 10 to 50 mg/mL at 72 °F (NTP, 1992)
flash_point: 57 °F (NTP, 1992)
vapor_pressure: 0.84 mmHg at 68 °F ; 40 mmHg at 85.3 °F; 60 mmHg at 99.3 °F (NTP, 1992)
Descriptions:
pubchem: Methyl butyrate is a fatty acid ester.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Methyl butyrate, also known under the systematic name methyl butanoate, is the methyl ester of butyric acid. Like most esters, it has a fruity odor, in this case resembling apples or pineapples. At room temperature, it is a colorless liquid with low solubility in water, upon which it floats to form an oily layer. Although it is flammable, it has a relatively low vapor pressure (40 mmHg at 30 °C (86 °F)), so it can be safely handled at room temperature without special safety precautions.
Methyl butyrate is present in small amounts in several plant products, especially pineapple oil. It can be produced by distillation from essential oils of vegetable origin, but is also manufactured on a small scale for use in perfumes and as a food flavoring.
Methyl butyrate has been used in combustion studies as a surrogate fuel for the larger fatty acid methyl esters found in biodiesel. However, studies have shown that, due to its short-chain length, methyl butyrate does not reproduce well the negative temperature coefficient (NTC) behaviour  and early CO2 formation characteristics of real biodiesel fuels.  Therefore, methyl butyrate is not a suitable surrogate fuel for biodiesel combustion studies.