Isoamyl acetate

Compound Structure:

Synonyms:

3-Methylbutyl acetate; Isopentyl acetate; Isopentyl ethanoate; Isoamyl ethanoate; 3-Methylbutyl ethanoate; Iso-amyl acetate; 3-Methyl-1-butyl acetate; Amylacetic ester; I-Amyl acetate; 3-Methyl-1-butanol acetate; Isopentyl alcohol, acetate

Compound ID:

NMPC-1145

PubChem ID:

31276

Molecular Formula:

C7H14O2

Canonical SMILES:

CC(C)CCOC(=O)C

InChIKey:

MLFHJEHSLIIPHL-UHFFFAOYSA-N

About the compound:

Properties:

Chemical and Physical Properties

Property Name	Property Value
Molecular Weight	130.18 g/mol
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	130.099379685 g/mol
Monoisotopic Mass	130.099379685 g/mol
Topological Polar Surface Area	26.3Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	86.9
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes
Physical Description	Iso-amyl acetate is an oily liquid; colorless; banana odor. Floats and mixes with water. Flammable, irritating vapor is produced. (USCG, 1999)
Boiling Point	142 °C
Melting Point	-78.5 °C
Density	0.87
Solubility	Soluble in ether, ethyl acetate and most fixed oils, slightly soluble in water, insoluble in glycerol and propylene glycol
Vapor Pressure	5.6 [mmHg]

Source: PubChem

Source Species:

Vernonia amygdalina

Download SDF