Isoamyl isovalerate

Compound Structure:

Synonyms:

Isopentyl isovalerate; Isoamyl isopentanoate; Isoamyl valerianate; Isovaleric acid, isopentyl ester; Isopentyl alcohol, isovalerate; Isovaleric Acid Isoamyl Ester; Isovaleric Acid Isopentyl Ester; Isoamyl 3-methylbutanoate; Isoamyl 3-methylbutyrate

Compound ID:

NMPC-1146

PubChem ID:

12613

Molecular Formula:

C10H20O2

Canonical SMILES:

CC(C)CCOC(=O)CC(C)C

InChIKey:

XINCECQTMHSORG-UHFFFAOYSA-N

About the compound:

GHS Hazard Statements

H411 (97.74%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Properties:

Chemical and Physical Properties

Property Name	Property Value
Molecular Weight	172.26 g/mol
XLogP3-AA	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	172.146329876 g/mol
Monoisotopic Mass	172.146329876 g/mol
Topological Polar Surface Area	26.3Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	128
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	Colourless liquid with a fruity apple-like odour
Boiling Point	190.00 to 191.00 °C. @ 760.00 mm Hg
Density	0.851 - 0.857
Solubility	Soluble in most fixed oils, slightly soluble in propylene glycol, insoluble in water

Source: PubChem

Source Species:

Eucalyptus torelliana

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