1-Hexanol, 2,2-dimethyl-, carbamate
Basic information
- CAS
3124-40-1- Standard SMILES
CCCCC(C)(C)COC(N)=O- InChIKey
SQJXXQLYUABPRW-UHFFFAOYSA-N- Molecular formula
- C9H19NO2
- Average molar mass
- 173.25 g/mol
- Monoisotopic mass
- 173.14157885
Names & identifiers
- Preferred name
- 1-Hexanol, 2,2-dimethyl-, carbamate
- IUPAC
- 2,2-dimethylhexyl carbamate
- English name
- Carbamic acid 2,2-dimethylhexyl ester
- Molecular formula
- C9H19NO2
- Molecular weight
- 173.25
Names & synonyms
3124-40-11-HEXANOL, 2,2-DIMETHYL-, CARBAMATE2,2-Dimethylhexyl ester of carbamic acid2,2-Dimethyl-1-hexanol carbamateBRN 1906157Carbamic acid, 2,2-dimethylhexyl esterDTXSID40185163RefChem:230714DTXCID501076542,2-dimethylhexyl carbamate1-Hexanol, 2,2-dimethyl-, 1-carbamateCarbamic acid 2,2-dimethylhexyl ester
Database identifiers
- CAS
3124-40-1- PubChem CID
- 18401
- DTXSID
DTXSID40185163- Nikkaji
- J59.815A
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 143
Physicochemical properties
- Boiling point
- 269.2 · 269.2±9.0 °C(Predicted)
- Density
- 0.94 · 0.940±0.06 g/cm3(Predicted)
- pka
- 13.52 · 13.52±0.50(Predicted)
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Compound notes
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