Basic information
- CAS
3124-46-7- Standard SMILES
CC(C)(C)COC(N)=O- InChIKey
AFQYFVWMIRMBAE-UHFFFAOYSA-N- Molecular formula
- C6H13NO2
- Average molar mass
- 131.17 g/mol
- Monoisotopic mass
- 131.09462866
Names & identifiers
- Preferred name
- 1-Propanol, 2,2-dimethyl-, carbamate
- IUPAC
- 2,2-dimethylpropyl carbamate
- English name
- Carbamic acid=2,2-dimethylpropyl ester
- Molecular formula
- C6H13NO2
- Molecular weight
- 131.17
Names & synonyms
3124-46-71-Propanol, 2,2-dimethyl-, carbamateRefChem:1056898Carbamic acid, neopentyl esterNeopentyl ester of carbamic acid2,2-Dimethyl-1-propanol carbamateBRN 1903141trimethylurethaneSCHEMBL225242SCHEMBL765348CHEMBL2086984DTXSID40953309
Show more names
1-Propanol, 2,2-diMethyl-, 1-carbaMateCarbamic acid=2,2-dimethylpropyl ester
AKOS0063646572,2-Dimethylpropyl hydrogen carbonimidate
Database identifiers
- CAS
3124-46-7- PubChem CID
- 76576
- DTXSID
DTXSID40953309- ChEMBL
CHEMBL2086984- Nikkaji
- J35.478C
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 104
Experimental & physicochemical properties
LogP0.94
Physicochemical properties
- Melting point
- 82 · 82.0-82.5 °C
- Boiling point
- 214.8 · 214.8±9.0 °C(Predicted)
- Density
- 0.973 · 0.973±0.06 g/cm3(Predicted)
- pka
- 13.53 · 13.53±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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