Basic information
- CAS
34627-78-6- Standard SMILES
C=CC(OC(C)=O)c1ccc2c(c1)OCO2- InChIKey
TXUCQVJZBXYDKH-UHFFFAOYSA-N- Molecular formula
- C12H12O4
- Average molar mass
- 220.22 g/mol
- Monoisotopic mass
- 220.07355886
Names & identifiers
- Preferred name
- 1,3-Benzodioxole-5-methanol, alpha-ethenyl-, 5-acetate
- IUPAC
- 1-(1,3-benzodioxol-5-yl)prop-2-enyl acetate
- English name
- 1'-acetoxysafrole
- Molecular formula
- C12H12O4
- Molecular weight
- 220.223
Names & synonyms
1'-Acetoxysafrole34627-78-6DTXSID5039226T1060XFT05J3.494K1,3-BENZODIOXOLE-5-METHANOL, alpha-ETHENYL-, ACETATERefChem:70662DTXCID30111,3-BENZODIOXOLE-5-METHANOL, ALPHA-ETHENYL-, 5-ACETATEBRN 4806543UNII-T1060XFT055-(1-Acetyloxy-2-propenyl)-1,3-benzodioxole
Show more names
1-(1,3-benzodioxol-5-yl)prop-2-en-1-yl acetate5-(1-ACETOXY-2-PROPENYL)-1,3-BENZODIOXOLESCHEMBL33421791,3-Benzodioxole-5-methanol, .alpha.-ethenyl-, acetate1-(2H-1,3-BENZODIOXOL-5-YL)PROP-2-EN-1-YL ACETATEQ272895241,3-BENZODIOXOLE-5-METHANOL, .ALPHA.-ETHENYL-, 5-ACETATE
Database identifiers
- CAS
34627-78-6- PubChem CID
- 36868
- DTXSID
DTXSID5039226- UNII
- T1060XFT05
- Nikkaji
- J3.494K
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 276
Physicochemical properties
- Boiling point
- 321.16 °C · 321.16°C (rough estimate)
- Density
- 1.2313 · 1.2313 (rough estimate)
- refractive index
- 1.716 · 1.7160 (estimate)
- FDA UNII
- 1060 XFT05 · T1060XFT05
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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