2,2-Diethyl-1-propanol
Basic information
- CAS
18371-13-6- Standard SMILES
CCC(C)(CC)CO- InChIKey
KMWHQWJVSALJAW-UHFFFAOYSA-N- Molecular formula
- C7H16O
- Average molar mass
- 116.2 g/mol
- Monoisotopic mass
- 116.12011513
Names & identifiers
- Preferred name
- 2,2-Diethyl-1-propanol
- IUPAC
- 2-ethyl-2-methylbutan-1-ol
- English name
- 2-Ethyl-2-methyl-1-butanol
- Molecular formula
- C7H16O
- Molecular weight
- 116.2
Names & synonyms
2-Ethyl-2-methylbutan-1-ol2-ETHYL-2-METHYL-1-BUTANOL2,2-Diethyl-1-propanolG27VRV8TFM1-Butanol, 2-ethyl-2-methyl-DTXSID80171469RefChem:197274DTXCID609396018371-13-61-Butanol,2-ethyl-2-methyl-EINECS 242-246-32-ethyl-2-methylbutanol
Show more names
UNII-G27VRV8TFMSCHEMBL1456256SCHEMBL1456257SCHEMBL3051104SCHEMBL7712886AKOS006271902CS-0247941NS00026041
Database identifiers
- CAS
18371-13-6- PubChem CID
- 87605
- DTXSID
DTXSID80171469- UNII
- G27VRV8TFM
- EC Number
- 242-246-3
- Nikkaji
- J266.140C
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 55.4
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- -30.45 °C · -30.45°C (estimate)
- Boiling point
- 156.5 °C · 156.5°C
- Density
- 0.824 · 0.8240
- refractive index
- 1.424 · 1.4240
- pka
- 15.18 · 15.18±0.10(Predicted)
- Henry's Law Constant
- 4.3 · 4.3×10-1 mol/(m3Pa) at 25℃, Yaws et al. (1997)
- FDA UNII
- 27 VRV8TFM · G27VRV8TFM
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
3 records
Compound notes
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