propyl butyrate

Compound Structure:

Synonyms:

Propyl butyrate ;105-66-8 ;Propyl butanoate ;Butanoic acid, propyl ester;Propyl n-butyrate

Compound ID:

NMPC-1435

PubChem ID:

7770

Molecular Formula:

C7H14O2

Canonical SMILES:

CCCC(=O)OCCC

InChIKey:

HUAZGNHGCJGYNP-UHFFFAOYSA-N

About the compound:

Propyl butyrate is a butyrate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of butyric acid. It has a role as a human metabolite, a plant metabolite and an insect attractant. It is functionally related to a propan-1-ol.

GHS Hazard Statements

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

Properties:

Chemical and Physical Properties

Property Name	Property Value
Molecular Weight	130.18 g/mol
XLogP3-AA	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
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	79
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 pineapple, apricot odour
Boiling Point	142.00 to 143.00 °C. @ 760.00 mm Hg
Melting Point	-95.2 °C
Solubility	miscible with alcohol, ether; slightly soluble in water
Vapor Pressure	5.95 [mmHg]

Source: PubChem

Source Species:

Acalypha ornata

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