Hexadecanoic acid butyl ester

Compound Structure:

Synonyms:

Butyl hexadecanoate; n-Butyl palmitate; Hexadecanoic acid, butyl ester; n-Butyl hexadecanoate; Palmitic acid, butyl ester; PALMITIC ACID N-BUTYL ESTER; Palmitic Acid Butyl Ester; Hexadecanoic acid butyl ester; Butyl ester of hexadecanoic acid

Compound ID:

NMPC-1116

PubChem ID:

8090

Molecular Formula:

C20H40O2

Canonical SMILES:

CCCCCCCCCCCCCCCC(=O)OCCCC

InChIKey:

GLYJVQDYLFAUFC-UHFFFAOYSA-N

About the compound:

Butyl hexadecanoate is a hexadecanoate ester obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of butanol. It has a role as an animal metabolite, a plant metabolite and an insect repellent.

GHS Hazard Statements

Not Classified

Reported as not meeting GHS hazard criteria by 5 of 5 companies. For more detailed information, please visit ECHA C&L website.

Properties:

Chemical and Physical Properties

Computed Properties

Property Name	Property Value
Molecular Weight	312.5 g/mol
XLogP3-AA	8.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	18
Exact Mass	312.302830514 g/mol
Monoisotopic Mass	312.302830514 g/mol
Topological Polar Surface Area	26.3Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	226
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	Light yellow liquid or solid with a pleasant fruity odor; mp = 17 deg C; [Chem Service MSDS]
Vapor Pressure	0.0000172 [mmHg]

Source: PubChem

Source Species:

Tetrapleura tetraptera

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