chempirical

Elemicin

C12H16O3CAS 487-11-6208.26 g/mol

Open in Covalent MOL file
OOO
AlkeneEther

Properties

Molecular formula
C12H16O3
Molar mass
208.26 g/mol
Exact mass
208.1099 Da
Density
1.063 g/mL (at 20 °C)
Boiling point
152–156 °C
logP
2.44Crippen estimate
Polar surface area
27.7 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from 53 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
487-11-6
SMILES
C=CCc1cc(OC)c(OC)c(OC)c1
InChIKey
BPLQKQKXWHCZSS-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3

Weigh it out

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

Names and synonyms

12 names
  • Benzene, 1,2,3-trimethoxy-5-(2-propen-1-yl)-
  • Benzene, 5-allyl-1,2,3-trimethoxy-
  • Benzene, 1,2,3-trimethoxy-5-(2-propenyl)-
  • 1,2,3-Trimethoxy-5-(2-propen-1-yl)benzene
  • 3,4,5-Trimethoxyallylbenzene
  • 4-Allyl-1,2,6-trimethoxybenzene
  • 5-(Prop-2-enyl)-1,2,3-trimethoxybenzene
  • 1-Allyl-3,4,5-trimethoxybenzene
  • 1,2,3-Trimethoxy-5-(2-propenyl)benzene
  • 5-Allyl-1,2,3-trimethoxybenzene
  • 1-(3,4,5-Trimethoxyphenyl)-2-propene
  • NSC 16704

Work with Elemicin

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

Myristicin607-91-073 % similar Methoxyeugenol6627-88-969 % similar Methyl eugenol93-15-266 % similar Eugenol97-53-058 % similar 3,4,5-Trimethoxybenzylamine18638-99-853 % similar 3,4,5-Trimethoxybenzyl chloride3840-30-053 % similar 3,4,5-Trimethoxybenzyl alcohol3840-31-153 % similar Estragole140-67-052 % similar

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

Same formula

Phenoxyethyl isobutyrate103-60-6 Ethyl (S)-2-hydroxy-4-phenylbutyrate125639-64-7 4-(Pentyloxy)benzoic acid15872-41-0 2-[4-(1,1-Dimethylethyl)phenoxy]acetic acid1798-04-5 Amyl salicylate2050-08-0 Asarone2883-98-9 4-Butoxybenzeneacetic acid4547-57-3 Beta-asarone5273-86-9

Elsewhere

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