Compound: ISOAMYL ACETATE
SMILES: O=C(OCCC(C)C)C
InChIKey: MLFHJEHSLIIPHL-UHFFFAOYSA-N
Synonyms: ISOAMYL ACETATE, 3-Methylbutyl acetate, 123-92-2, Isopentyl acetate, Isopentyl ethanoate, Isoamyl ethanoate, 3-Methylbutyl ethanoate, Isopentyl alcohol, acetate, 3-Methyl-1-butyl acetate, Amylacetic ester, 3-Methyl-1-butanol acetate, I-Amyl acetate, Iso-amyl acetate, 1-Butanol, 3-methyl-, acetate, Acetic acid, isopentyl ester, Amyl acetate, common, Acetic acid 3-methylbutyl ester, 3-Methyl-1-butanol, acetate, beta-Methylbutyl acetate, FEMA No. 2055, Isoamylester kyseliny octove, Isoamyl alcohol acetate, DTXSID9025453, NSC-9260, DTXCID005453, CHEBI:31725, Z135787824, isopentylacetate, RefChem:5908, 204-662-3, ISOAMYLACETATE, 2-Methylbutyl ethanoate, Acetic acid, 3-methylbutyl ester, 1-Butanol, 3-methyl-, 1-acetate, Acetic Acid Isoamyl Ester, NSC 9260, MFCD00008946, C7H14O2, 3-methyl-but-1-yl acetate, 3-Methyl-1-butanyl acetate, 3-Methyl butyl ester acetic acid, CH3C(O)O(CH2)2CH(CH3)2, FEMA Number 2055, Isoamyl acetate (natural), CAS-123-92-2, CCRIS 6051, HSDB 1818, EINECS 204-662-3, Isoamylester kyseliny octove [Czech], BRN 1744750, Isoamylacetat, i-pentylacetate, AI3-00576, 3-Methyl-1-butanol 1-acetate, Iso Amyl Acetate, acetate d'isoamyle, Amyl acetate ester, 3-Methylbutyl ester of acetic acid, Iso Pentyl Acetate, acetate d'isopentyle, Acetic acid 3-methyl-1-butyl ester, UNII-Z135787824, Tri Iso Amyl Acetate, beta-Methyl butyl acetate, acetate de 3-methylbutyle, Acetic acid, isoamyl ester, EC 204-662-3, Isopentyl ester acetic acid, .beta.-Methyl butyl acetate, In Commercial practice amyl invariably means isoamyl, unless it is prefaced by the n- for normal, SCHEMBL27086, ISOAMYL ACETATE [MI], 4-02-00-00157 (Beilstein Handbook Reference), MLS002454411, CHEMBL42013, ISOAMYL ACETATE [FCC], SCHEMBL128839, SCHEMBL697299, ISOAMYL ACETATE [FHFI], ISOAMYL ACETATE [HSDB], QSPL 103, SCHEMBL8913019, acetic acid-3-methylbutyl ester, FEMA 2055, Acetic acid-3-methyl butyl ester, ISOAMYL ACETATE [WHO-DD], NSC9260, Isopentyl acetate, LR, >=95%, Acetic Acid 3-Methyl-Butyl Ester, HMS2270G21, WLN: 1Y1 & 2OV1, Jargonelle pear essence (Salt/Mix), Tox21_201257, Tox21_300373, SBB040873, STL280371, Isopentyl acetate, analytical standard, AKOS000269068, Isoamyl acetate, >=95%, FCC, FG, Isopentyl acetate, anhydrous, >=99%, Isopentyl acetate, reagent grade, 98%, MSK001510-100M, MSK001510-1000M, NCGC00091500-01, NCGC00091500-02, NCGC00091500-03, NCGC00254385-01, NCGC00258809-01, BS-19548, FI159266, SMR001253743, A0033, A0264, NS00010166, ST50214469, Isoamyl acetate, natural, >=97%, FCC, FG, Isopentyl acetate, SAJ first grade, >=93.0%, Isoamyl acetate Solution in Methanol, 100ug/mL, Isopentyl acetate, SAJ special grade, >=98.0%, Isoamyl acetate Solution in Methanol, 1000ug/mL, Q221307, Isopentyl acetate, 99%, cont. ca 10% other isomers, Isoamyl acetate, natural, 70% isoamyl acetate basis, >=97%
Theoretical properties:
molecular_formula: C7H14O2
molecular_weight: 130.18 g/mol
exact_mass: 130.099379685 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 9
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless neutral liquid
color: Colorless neutral liquid
odor: Pear-like odor
boiling_point: 288 °F at 760 mmHg (NTP, 1992)
melting_point: -109.3 °F (NTP, 1992)
density: 0.876 at 59 °F (USCG, 1999) - Less dense than water; will float
solubility: less than 1 mg/mL at 66 °F (NTP, 1992)
flash_point: 77 °F (NTP, 1992)
vapor_pressure: 4 mmHg at 68 °F ; 5 mmHg at 74.7 °F; 760 mmHg at 288 °F (NTP, 1992)
Descriptions:
pubchem: Isoamyl acetate is the acetate ester of isoamylol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is functionally related to an isoamylol.
chebi: The acetate ester of isoamylol.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Isoamyl acetate, also known as isopentyl acetate, is an ester formed from isoamyl alcohol and acetic acid, with the molecular formula C7H14O2. It is a colorless liquid that is only slightly soluble in water, but very soluble in most organic solvents.  Isoamyl acetate has a strong odor which is described as similar to both banana and pear. Pure isoamyl acetate, or mixtures of isoamyl acetate, amyl acetate, and other flavors in ethanol may be referred to as banana oil or pear oil.