Dodecanoic acid, methyl ester

Dodecanoic acid, methyl ester
Compound Structure:
Synonyms: Methyl dodecanoate; Methyl laurate; Lauric acid methyl ester; Dodecanoic acid, methyl ester; Methyl laurinate; Methyl dodecylate; Methyl n-dodecanoate; dodecanoic acid-methyl ester; dodecanoic acid methyl ester; Methyl-Laurate
Compound ID: NMPC-987
PubChem ID:

8139
Molecular Formula: C13H26O2
Canonical SMILES: CCCCCCCCCCCC(=O)OC
InChIKey: UQDUPQYQJKYHQI-UHFFFAOYSA-N
About the compound:

Methyl laurate is a fatty acid methyl ester of lauric acid. It has a role as a metabolite. It is a fatty acid methyl ester and a dodecanoate ester. Methyl dodecanoate is a natural product found in Astragalusmongholicus, Cocosnucifera.Methyl dodecanoate is found in alcoholic beverages. Methyl dodecanoate is found in concord grape (Vitislabrusca), melon, pineapple, heated blackberry, red chilli (Capsicum frutescens) and other fruits. Also present in cheeses, hop oil, white wine, spirits and other foodstuffs. Methyl dodecanoate is a flavouring agent. Methyl dodecanoate belongs to the family of Fatty Acid Esters. These are carboxylic ester derivatives of a fatty acid

GHS Hazard Statements

• H400 (85.6%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

• H411 (75.84%): 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

214.34 g/mol

XLogP3

5.8

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

2

Rotatable Bond Count

11

Exact Mass

214.193280068 g/mol

Monoisotopic Mass

214.193280068 g/mol

Topological Polar Surface Area

26.3Ų

Heavy Atom Count

15

Formal Charge

0

Complexity

144

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 to pale yellow liquid with a fatty, floral, winey odour

Boiling Point

267 °C

Melting Point

5.2 °C

Density

0.863-0.872

Solubility 

Insol in water; miscible with ethyl alcohol, ether, acetone

Vapor Pressure

0.00411 [mmHg]

Source: PubChem
Source Species: Dioclea reflexa
Persea americana
Phaseolus vulgaris
Dioscorea dumetorum
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