3,3-Dimethylbutylacetate
Basic information
- CAS
1421-87-0- Standard SMILES
CC(=O)OCCC(C)(C)C- InChIKey
AVXZMWDBEBBNOE-UHFFFAOYSA-N- Molecular formula
- C8H16O2
- Average molar mass
- 144.21 g/mol
- Monoisotopic mass
- 144.11502975
Overview
uncharged carbon analog of acetylcholine
Names & identifiers
- Preferred name
- 3,3-Dimethylbutylacetate
- IUPAC
- 3,3-dimethylbutyl acetate
- English name
- 3,3-dimethylbutylacetate
- Molecular formula
- C8H16O2
- Molecular weight
- 144.21
Names & synonyms
3,3-Dimethylbutylacetate1421-87-01-Butanol, 3,3-dimethyl-, acetateDIMBACR09Z7AWNBRefChem:908123,3-dimethylbutyl acetateUNII-CR09Z7AWNBCHEMBL42444SCHEMBL2517291SCHEMBL4229823SCHEMBL6790424
Show more names
DTXSID00931345AVXZMWDBEBBNOE-UHFFFAOYSA-NCH3C(O)OCH2CH2C(CH3)3Acetic acid 3,3-dimethyl-butyl esterAKOS0062305161-BUTANOL, 3,3-DIMETHYL-, 1-ACETATEQ27275670
Database identifiers
- CAS
1421-87-0- PubChem CID
- 193328
- DTXSID
DTXSID00931345- ChEMBL
CHEMBL42444- UNII
- CR09Z7AWNB
- Nikkaji
- J1.770.530J
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 111
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Boiling point
- 148 · 148-152 °C
- Density
- 0.8823 g/cm3 · 0.8823 g/cm3
- FDA UNII
- 9 Z7AWNB · CR09Z7AWNB
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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