4-Hydroxy-2,2,5,5-tetramethylhexan-3-one
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Basic information
- CAS
815-66-7- Standard SMILES
CC(C)(C)C(=O)C(O)C(C)(C)C- InChIKey
YMRDPCUYKKPMFC-UHFFFAOYSA-N- Molecular formula
- C10H20O2
- Average molar mass
- 172.26 g/mol
- Monoisotopic mass
- 172.14632988
Names & identifiers
- Preferred name
- 4-Hydroxy-2,2,5,5-tetramethylhexan-3-one
- IUPAC
- 4-hydroxy-2,2,5,5-tetramethylhexan-3-one
- English name
- PIVALOIN
- Molecular formula
- C10H20O2
- Molecular weight
- 172.26
Names & synonyms
Pivaloin815-66-74-hydroxy-2,2,5,5-tetramethylhexan-3-one4-Hydroxy-2,2,5,5-tetramethyl-hexan-3-oneMFCD000446912,2,5,5-Tetramethyl-4-hydroxy-3-hexanoneNSC-1054NSC-4075484-Hydroxy-2,2,5,5-tetramethyl-3-hexanone3-Hexanone,4-hydroxy-2,2,5,5-tetramethyl-3-Hexanone, 4-hydroxy-2,2,5,5-tetramethyl-F0400-0014
Show more names
IFLAB-BB F0400-00144-Hydroxy-2,2,5,5-tetramethyl-hex2,2,5,5-tetramethyl-4-hydroxyhexan-3-one
NSC1054Di-tert-butylacyloinSCHEMBL5531176WUK8846MSDTXSID10277185HMS1649P03NSC407548SBB083476
Database identifiers
- CAS
815-66-7- PubChem CID
- 219593
- DTXSID
DTXSID10277185- UNII
- 6WUK8846MS
- Nikkaji
- J364.598C
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 169
Physicochemical properties
- Melting point
- 81 °C · 81°C
- Boiling point
- 242.6 °C · 242.6°C (rough estimate)
- Density
- 0.9224 · 0.9224 (rough estimate)
- refractive index
- 1.432 · 1.4320 (estimate)
- pka
- 13.41 · 13.41±0.20(Predicted)
- FDA UNII
- 6 WUK8846MS · 6WUK8846MS
- 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
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
2 records
Compound notes
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