Basic information
- CAS
15904-30-0- Standard SMILES
CC(C)C(=O)C(C)(C)CO- InChIKey
PYSAJDICZJMKGG-UHFFFAOYSA-N- Molecular formula
- C8H16O2
- Average molar mass
- 144.21 g/mol
- Monoisotopic mass
- 144.11502975
Names & identifiers
- Preferred name
- 3-Pentanone, 1-hydroxy-2,2,4-trimethyl-
- IUPAC
- 1-hydroxy-2,2,4-trimethylpentan-3-one
- English name
- 3-Pentanone, 1-hydroxy-2,2,4-trimethyl-
- Molecular formula
- C8H16O2
- Molecular weight
- 144.21
Names & synonyms
15904-30-03-Pentanone, 1-hydroxy-2,2,4-trimethyl-DTXSID50333911RefChem:281574DTXCID902850011-hydroxy-2,2,4-trimethylpentan-3-one1-hydroxy-2,2,4-trimethyl-3-pentanone2,2,4-Trimethyl-3-keto-pentanolSCHEMBL3676347PYSAJDICZJMKGG-UHFFFAOYSA-NDB-180899
Database identifiers
- CAS
15904-30-0- PubChem CID
- 519191
- DTXSID
DTXSID50333911- EC Number
- 109-717-4
- Nikkaji
- J1.835.557D
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 125
Physicochemical properties
- Boiling point
- 97 · 97-98 °C(Press: 20 Torr)
- Density
- 0.926 · 0.926±0.06 g/cm3(Predicted)
- pka
- 14.06 · 14.06±0.10(Predicted)
Safety & regulation
GHS classification
GHS Classification
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
7 records
Compound notes
Loading…