Basic information
- CAS
4911-70-0- Standard SMILES
CCC(C)C(C)(C)O- InChIKey
YRSIFCHKXFKNME-UHFFFAOYSA-N- Molecular formula
- C7H16O
- Average molar mass
- 116.2 g/mol
- Monoisotopic mass
- 116.12011513
Names & identifiers
- Preferred name
- 2,3-Dimethyl-2-pentanol
- IUPAC
- 2,3-dimethylpentan-2-ol
- English name
- 2,3-dimethylpentan-2-ol
- Molecular formula
- C7H16O
- Molecular weight
- 116.2
Names & synonyms
2,3-Dimethylpentan-2-ol2,3-DIMETHYL-2-PENTANOL2-Pentanol, 2,3-dimethyl-EINECS 225-538-5NSC 27243YRSIFCHKXFKNME-UHFFFAOYSA-DTXSID908757042,3Dimethyl2pentanolRefChem:818242Pentanol, 2,3dimethyl (8CI)DTXCID6010138242-Pentanol, 2,3-dimethyl-(8CI)
Show more names
Nsc27243
2Pentanol, 2,3dimethyl (8CI)(9CI)2-Pentanol, 2,3-dimethyl-(8CI)(9CI)225-538-5InChI=1/C7H16O/c1-5-6(2)7(3,4)8/h6,8H,5H2,1-4H3YRSIFCHKXFKNME-UHFFFAOYSA-N4911-70-0XDE2VG2YXYNSC-27243
Database identifiers
- CAS
4911-70-0- PubChem CID
- 21019
- DTXSID
DTXSID90875704- UNII
- XDE2VG2YXY
- EC Number
- 225-538-5
- Nikkaji
- J113.346B
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 66.8
Experimental & physicochemical properties
SolventsSolvents -> Alcohols (<C12)
Vapor Pressure4.54 [mmHg]
Physicochemical properties
- Melting point
- -30.45 °C · -30.45°C (estimate)
- Boiling point
- 137.5 °C · 137.5°C
- Density
- 0.828 · 0.8280
- refractive index
- 1.423 · 1.4230
- pka
- 15.38 · 15.38±0.29(Predicted)
- Water Solubility
- 15.17 g/L · 15.17g/L(25 ºC)
- Henry's Law Constant
- 9.2 · 9.2×10-1 mol/(m3Pa) at 25℃, Yaffe et al. (2003)
- LogP
- 1.957 · 1.957 (est)
- FDA UNII
- 2 VG2YXY · XDE2VG2YXY
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers2 total
北京大田丰拓化学技术有限公司010-60275820 13031183356 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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