Isosafrole
Properties
- Molecular formula
- C10H10O2
- Molar mass
- 162.19 g/mol
- Exact mass
- 162.0681 Da
- Density
- 1.122 g/mL (at 20 °C)
- Melting point
- 6.7–6.8 °C
- Boiling point
- 252 °C
- logP
- 2.45Crippen estimate
- Polar surface area
- 18.5 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Identifiers
CAS number
120-58-1SMILES
CC=Cc1ccc2c(c1)OCO2InChIKey
VHVOLFRBFDOUSH-UHFFFAOYSA-NInChI
InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
11 names
- 1,3-Benzodioxole, 5-(1-propen-1-yl)-
- Benzene, 1,2-(methylenedioxy)-4-propenyl-
- 1,3-Benzodioxole, 5-(1-propenyl)-
- 5-(1-Propen-1-yl)-1,3-benzodioxole
- 1,2-(Methylenedioxy)-4-propenylbenzene
- 5-(Propen-1-yl)-1,3-benzodioxole
- 3,4-(Methylenedioxy)-1-propenylbenzene
- 6-(1-Propenyl)-1,3-benzodioxole
- NSC 4884
- NSC 59192
- NSC 92436
Work with Isosafrole
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
Heliotropyl acetone3160-37-058 % similar
Piperonal120-57-058 % similar
Methylisoeugenol93-16-358 % similar
5-(2-Nitroethenyl)-1,3-benzodioxole1485-00-354 % similar
3′,4′-Methylenedioxycinnamic acid2373-80-054 % similar
Benzyl isoeugenol120-11-654 % similar
Stiripentol49763-96-454 % similar
1,3-Benzodioxole-5-carboxaldehyde oxime2089-36-353 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds