1'-Acetoxyestragole
Basic information
- CAS
61691-82-5- Standard SMILES
C=CC(OC(C)=O)c1ccc(OC)cc1- InChIKey
VGSCGPYUCPWRQY-UHFFFAOYSA-N- Molecular formula
- C12H14O3
- Average molar mass
- 206.24 g/mol
- Monoisotopic mass
- 206.0942943
Names & identifiers
- Preferred name
- 1'-Acetoxyestragole
- IUPAC
- 1-(4-methoxyphenyl)prop-2-enyl acetate
- English name
- 1'-acetoxyestragole
- Molecular formula
- C12H14O3
- Molecular weight
- 206.24
Names & synonyms
1'-Acetoxyestragole61691-82-58VZD55L8YGRefChem:70661alpha-Ethenyl-4-methoxybenzenemethanol acetateBRN 3050741DTXSID80977261p-Methoxy-alpha-vinylbenzyl alcohol acetate (ester)Benzenemethanol, alpha-ethenyl-4-methoxy-, acetate1-(4-METHOXYPHENYL)PROP-2-EN-1-YL ACETATESCHEMBL290347681-(4-methoxyphenyl)allyl acetate
Show more names
p-Methoxy-α-vinylbenzyl alcohol acetateAcetic acid α-vinyl-4-methoxybenzyl esterBenzenemethanol, α-ethenyl-4-methoxy-, 1-acetate
BENZYL ALCOHOL, p-METHOXY-alpha-VINYL-, ACETATE (ester)1-(4-methoxyphenyl) allyl acetateBenzenemethanol, alpha-ethenyl-4-methoxy-, 1-acetate
Database identifiers
- CAS
61691-82-5- PubChem CID
- 43715
- DTXSID
DTXSID80977261- UNII
- 8VZD55L8YG
- Nikkaji
- J66.017E
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 217
Physicochemical properties
- Boiling point
- 285.09 °C · 285.09°C (rough estimate)
- Density
- 1.1492 · 1.1492 (rough estimate)
- refractive index
- 1.508 · 1.5080 (estimate)
- Toxicity
- 200 nmol/plate · mmo-sat 200 nmol/plate CRNGDP 7,2089,86
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- mmo-sat 200 nmol/plate CRNGDP 7,2089,86
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Related reactions
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Compound notes
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