Neryl acetate

C₁₂H₂₀O₂CAS 141-12-8196.29 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₂₀O₂
Molar mass: 196.29 g/mol
Exact mass: 196.1463 Da
Density: 0.903 g/mL (at 15 °C)
Melting point: below 25 °C
Boiling point: 235 °C
logP: 3.24Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 5
Double bonds: ZE/Z, in SMILES order

Hazards

Warning

H315 Causes skin irritation77.8% of notifiers
H317 May cause an allergic skin reaction77.2% of notifiers
H412 Harmful to aquatic life with long lasting effects72.7% of notifiers

Aggregated from 1,799 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P272, P273, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, P501

Identifiers

CAS number

141-12-8

SMILES

CC(=O)OC/C=C(/C)CCC=C(C)C

InChIKey

HIGQPQRQIQDZMP-FLIBITNWSA-N

InChI

InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8-

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

9 names

2,6-Octadien-1-ol, 3,7-dimethyl-, 1-acetate, (2Z)-
2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (Z)-
Nerol acetate
2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (2Z)-
2,6-Octadien-1-ol, 3,7-dimethyl-, formate, cis-
cis-Geranyl acetate
cis-1-Acetoxy-3,7-dimethyl-2,6-octadiene
Z-3,7-Dimethyl-2,6-octadien-1-ol acetate
Acetic acid neryl ester

Work with Neryl acetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Geranyl acetate105-87-3Stereo not defined Geranyl acetate8022-83-1Stereo not defined 3,7-Dimethylocta-2,6-dienyl acetate16409-44-2Stereo not defined

Similar compounds

Farnesyl acetate29548-30-997 % similar trans-3,7-Dimethyl-2,6-octadienyl 5,9,13-trimethyl-4,8,12-tetradecatrienoate51-77-469 % similar Prenyl acetate1191-16-867 % similar Geranyl propionate105-90-865 % similar Geranyl butyrate106-29-663 % similar Geranyl isobutyrate2345-26-863 % similar Geranyl isovalerate109-20-660 % similar Geranyl formate105-86-258 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Linalyl acetate115-95-7 Isobornyl acetate125-12-2 (+)-Borneol acetate20347-65-3 Allyl cyclohexanepropionate2705-87-5 1-Ethylcyclohexyl methacrylate274248-09-8 1'-Hydroxy-[1,1'-bi(cyclohexan)]-2-one28746-99-8

Elsewhere

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