Basic information
- CAS
6471-96-1- Standard SMILES
CC(C)(C)C(=O)OCc1ccc2c(c1)OCO2- InChIKey
QIKMSBWNVVQENG-UHFFFAOYSA-N- Molecular formula
- C13H16O4
- Average molar mass
- 236.26 g/mol
- Monoisotopic mass
- 236.10485899
Names & identifiers
- Preferred name
- Propanoic acid, 2,2-dimethyl-, 1,3-benzodioxol-5-ylmethyl ester
- IUPAC
- 1,3-benzodioxol-5-ylmethyl 2,2-dimethylpropanoate
- English name
- 1,3-benzodioxol-5-ylmethyl pivalate
- Molecular formula
- C13H16O4
- Molecular weight
- 236.26
Names & synonyms
Propanoic acid, 2,2-dimethyl-, 1,3-benzodioxol-5-ylmethyl esterRefChem:8691421,3-Benzodioxol-5-ylmethyl pivalate6471-96-1NSC-405134EINECS 229-320-0NSC405134GT5MBA66VSPiperonyl alcohol, pivalate(2H-1,3-benzodioxol-5-yl)methyl 2,2-dimethylpropanoateDTXSID80215059QIKMSBWNVVQENG-UHFFFAOYSA-N
Show more names
2,2-Dimethylpropionic acid (1,3-benzodioxol-5-ylmethyl) ester
NSC 405134NS000357401,3-benzodioxol-5-ylmethyl2,2-dimethylpropanoate
Database identifiers
- CAS
6471-96-1- PubChem CID
- 80962
- DTXSID
DTXSID80215059- UNII
- GT5MBA66VS
- EC Number
- 229-320-0
- Nikkaji
- J225.141H
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 282
Physicochemical properties
- LogP
- 3.213 · 3.213 (est)
- FDA UNII
- 5 MBA66VS · GT5MBA66VS
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: Propanoic acid, 2,2-dimethyl-, 1,3-benzodioxol-5-ylmethyl ester
Chemistry & industry
Suppliers3 total
HONEST JOY HOLDINGS LIMITED[email protected]
CHEMICAL LAND21[email protected]
Aston Chemical[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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