3-Octyl acetate

Compound Structure:

Synonyms:

3-Octyl acetate;3-Octanol, acetate;octan-3-yl acetate;4864-61-3;3-Octanol acetate;Oct-3-yl ethanoate;Amyl ethyl carbinyl acetate;1-Ethyl hexyl acetate;3-Octanol, 3-acetate

Compound ID:

NMPC-032

PubChem ID:

521238

Molecular Formula:

C10H20O2

Canonical SMILES:

CCCCCC(CC)OC(=O)C

InChIKey:

STZUZYMKSMSTOU-UHFFFAOYSA-N

About the compound:

It is derived from octanol (3-octanol) and acetic acid. Esters often have the general formula RCOOR', where R and R' are alkyl groups. In the case of 3-Octyl acetate, R is the 3-octyl group and R' is a methyl group.

GHS Hazard Statements

• H226 (96.84%): Flammable liquid and vapor [Warning Flammable liquids]

Properties:

Chemical and Physical Properties

Property Name	Property Value
Molecular Weight	172.26 g/mol
XLogP3-AA	3.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
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	121
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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 rosy-minty odour
Density	0.856-0.860
Solubility	soluble in alcohol, propylene glycol, fixed oils; slightly soluble in water

Source: PubChem

Source Species:

Acalypha ornata.

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