chempirical

Anethole

C10H12OCAS 4180-23-8148.20 g/mol

Open in Covalent MOL file
O
AlkeneEther

Properties

Molecular formula
C10H12O
Molar mass
148.20 g/mol
Exact mass
148.0888 Da
Density
0.983–0.988 g/mL
Melting point
21.35 °C
Boiling point
234 °C
Flash point
90.1 °C
Water solubility
miscible
logP
2.73Crippen estimate
Polar surface area
9.2 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2
Double bonds
EE/Z, in SMILES order

Hazards

Warning
Irritant (GHS07)

Aggregated from 1,880 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
4180-23-8
SMILES
C/C=C/c1ccc(OC)cc1
InChIKey
RUVINXPYWBROJD-ONEGZZNKSA-N
InChI
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+

Weigh it out

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

Names and synonyms

21 names · show all
  • Benzene, 1-methoxy-4-(1E)-1-propen-1-yl-
  • Anisole, p-propenyl-, (E)-
  • Benzene, 1-methoxy-4-(1-propenyl)-, (E)-
  • Benzene, 1-methoxy-4-(1E)-1-propenyl-
  • 1-Methoxy-4-(1E)-1-propen-1-ylbenzene
  • trans-Anethole
  • trans-Anethol
  • trans-1-(p-Methoxyphenyl)propene
  • trans-1-(4-Methoxyphenyl)-1-propene
  • trans-p-Methoxy-β-methylstyrene
  • (E)-Anethole
  • trans-p-Anethole
  • (E)-1-(4-Methoxyphenyl)propene
  • trans-1-(p-Methoxyphenyl)-1-propene
  • trans-4-(1-Propenyl)anisole
  • trans-1-p-Anisylpropene
  • (E)-1-p-Methoxyphenylpropene
  • (E)-Anethol
  • 1-Methoxy-4-[(1E)-1-propenyl]benzene
  • NSC 209529
  • (E)-1-Methoxy-4-(prop-1-en-1-yl)benzene

Work with Anethole

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.

Anethole104-46-1Stereo not defined

Similar compounds

Photoanethole15638-14-977 % similar 4-Methoxystilbene1142-15-065 % similar Resveratrol trimethyl ether22255-22-763 % similar 1,4-Dimethoxybenzene150-78-757 % similar 4-Methoxycinnamonitrile28446-68-657 % similar 4-Anisaldehyde123-11-556 % similar 4-Methoxybenzaldehyde azine2299-73-256 % similar 4-Vinylanisole637-69-456 % similar

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

Same formula

1-Phenyl-2-butanone1007-32-5 5,6,7,8-Tetrahydro-2-naphthol1125-78-6 Cuminaldehyde122-03-2 Estragole140-67-0 Allyl benzyl ether14593-43-2 1-(4-Methylphenyl)propan-2-one2096-86-8 2',3'-Dimethylacetophenone2142-71-4

Elsewhere

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