2,2,4-Trimethyl-3-hydroxyvaleric acid
Basic information
- CAS
35763-45-2- Standard SMILES
CC(C)C(O)C(C)(C)C(=O)O- InChIKey
OJLBQZJKORZRDZ-UHFFFAOYSA-N- Molecular formula
- C8H16O3
- Average molar mass
- 160.21 g/mol
- Monoisotopic mass
- 160.10994437
Names & identifiers
- Preferred name
- 2,2,4-Trimethyl-3-hydroxyvaleric acid
- IUPAC
- 3-hydroxy-2,2,4-trimethylpentanoic acid
- English name
- 3-Hydroxy-2,2,4-triMethyl-pentanoic Acid
- Molecular formula
- C8H16O3
- Molecular weight
- 160.21
Names & synonyms
3-hydroxy-2,2,4-trimethylpentanoic acid35763-45-22,2,4-Trimethyl-3-hydroxyvaleric acidPentanoic acid, 3-hydroxy-2,2,4-trimethyl-6223647T8VUNII-6223647T8VRefChem:808793-Hydroxy-2,2,4-trimethyl-pentanoic AcidMFCD062080803-Hydroxy-2,2,4-trimethyl-valeric Acid; 2,2,4-Trimethyl-3-hydroxyvaleric AcidValeric acid, 3-hydroxy-2,2,4-trimethyl-SCHEMBL11360367
Show more names
DTXSID901031843AKOS011684790F73619EN300-7182824Q27263422Z982140642
Database identifiers
- CAS
35763-45-2- PubChem CID
- 520763
- DTXSID
DTXSID901031843- UNII
- 6223647T8V
- Nikkaji
- J3.804.202E
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 149
Physicochemical properties
- Melting point
- 93 · 93-95°C
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Pale Yellow
- FDA UNII
- 6223647 T8V · 6223647T8V
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
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-H312-H332
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
Chemistry & industry
Applications
Uses3-Hydroxy-2,2,4-trimethyl-pentanoic acid is a urinary metabolite of the plasticizer 2,2,4-trimethyl-1,3-pentanediol Diisobutyrate (T798120).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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