Neryl acetate

Neryl acetate
Compound Structure:
Synonyms: [(2Z)-3,7-dimethylocta-2,6-dienyl] acetate; Neryl acetate; Nerol acetate; cis-Geranyl acetate; Neryl ethanoate; (Z)-3,7-Dimethylocta-2,6-dien-1-yl acetate; cis-3,7-Dimethyl-2,6-octadien-1-yl acetate; cis-3,7-Dimethyl-2,6-octadien-1-ol acetate
Compound ID: NMPC-1305
PubChem ID:

1549025

Molecular Formula: C12H20O2
Canonical SMILES: CC(=CCCC(=CCOC(=O)C)C)C
InChIKey: HIGQPQRQIQDZMP-FLIBITNWSA-N
About the compound:

Neryl acetate is an acetate ester resulting from the formal condensation of the hydroxy group of nerol with the carboxy group of acetic acid. It has a role as a volatile oil component, a fragrance and a plant metabolite. It is an acetate ester, a monoterpenoid and an olefinic compound. It is functionally related to a nerol. Neryl acetate is found in cardamom. Neryl acetate is found in citrus, kumquat and pummelo peel oils, ginger, cardamon, clary sage, myrtle leaf and myrtle berries. Neryl acetate is a flavouring agent. Geranyl acetate belongs to the family of Fatty Alcohol Esters. These are ester derivatives of a fatty alcohol.

GHS Hazard Statements

H315 (93.58%): Causes skin irritation [Warning Skin corrosion/irritation]

H317 (93.64%): May cause an allergic skin reaction [Warning Sensitization, Skin]

H412 (88.3%): Harmful 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

196.29 g/mol

XLogP3-AA

3.5

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

2

Rotatable Bond Count

6

Exact Mass

196.146329876 g/mol

Monoisotopic Mass

196.146329876 g/mol

Topological Polar Surface Area

26.3Ų

Heavy Atom Count

14

Formal Charge

0

Complexity

233

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

1

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

colourless to pale yellow liquid/sweet, floral odour

Density

0.905-0.914

Source: PubChem

Source Species: Plumeria alba
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