chempirical

Linalyl acetate

C12H20O2CAS 115-95-7196.29 g/mol

Open in Covalent MOL file
OO
AlkeneEster

Properties

Molecular formula
C12H20O2
Molar mass
196.29 g/mol
Exact mass
196.1463 Da
Density
0.8997 g/mL (at 15 °C)
Melting point
below 25 °C
Boiling point
220 °C
Flash point
85 °C (closed cup)
Water solubility
insoluble
logP
3.24Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from 2,347 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P501

Identifiers

CAS number
115-95-7
SMILES
C=CC(C)(CCC=C(C)C)OC(C)=O
InChIKey
UWKAYLJWKGQEPM-UHFFFAOYSA-N
InChI
InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3

Weigh it out

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

Names and synonyms

14 names · show all
  • 1,6-Octadien-3-ol, 3,7-dimethyl-, 3-acetate
  • 1,6-Octadien-3-ol, 3,7-dimethyl-, acetate
  • Linalool acetate
  • Acetic acid linalool ester
  • Bergamiol
  • Bergamol
  • 3,7-Dimethyl-1,6-octadien-3-yl acetate
  • Bergamot mint oil
  • 3-Acetoxy-3,7-dimethyl-1,6-octadiene
  • (±)-Linaloyl acetate
  • Dl-Linalool acetate
  • (±)-Linalyl acetate
  • 1,5-Dimethyl-1-vinyl-4-hexenyl acetate
  • NSC 2138

Work with Linalyl 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

Similar compounds

Linalyl propionate144-39-868 % similar Linalyl butyrate78-36-465 % similar (-)-Linalool126-91-046 % similar 3,7-Dimethyl-1,6-octadien-3-ol78-70-646 % similar Geranyllinalool1113-21-940 % similar trans-Nerolidol40716-66-340 % similar Nerolidol7212-44-440 % similar Prenyl acetate1191-16-838 % similar

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

Same formula

Geranyl acetate105-87-3 Isobornyl acetate125-12-2 Neryl acetate141-12-8 3,7-Dimethylocta-2,6-dienyl acetate16409-44-2 (+)-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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