Isobutylacetate

Compound Structure:

Synonyms:

2-methylpropyl acetate; Isobutyl ethanoate; 2-Methylpropyl ethanoate; Acetic acid, 2-methylpropyl ester; 2-Methyl-1-propyl acetate; Acetic acid, isobutyl ester; Acetate d'isobutyle; iso-butyl acetate; Isobutylacetat; i-butyl acetate; beta-Methylpropyl eth

Compound ID:

NMPC-1150

PubChem ID:

8038

Molecular Formula:

C6H12O2

Canonical SMILES:

CC(C)COC(=O)C

InChIKey:

GJRQTCIYDGXPES-UHFFFAOYSA-N

About the compound:

Properties:

Chemical and Physical Properties

Property Name	Property Value
Molecular Weight	116.16 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	116.083729621 g/mol
Monoisotopic Mass	116.083729621 g/mol
Topological Polar Surface Area	26.3Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	76.6
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	Isobutyl acetate appears as a clear colorless liquid with a fruity odor. Flash point 64 °F. Less dense than water (6.2 lb / gal) and insoluble in water. Vapors are heavier than air.
Boiling Point	116.5 °C
Melting Point	-98.8 °C
Density	0.8712 g/cu cm at 20 °C
Solubility	Miscible with ethanol, ether and methanol; soluble in acetone; slightly soluble in carbon tetrachloride
Vapor Pressure	17.8 [mmHg]

Source: PubChem

Source Species:

Palisota hirsuta

Download SDF