3-Hydroxy-3-methylpentanoic acid
Basic information
- CAS
150-96-9- Standard SMILES
CCC(C)(O)CC(=O)O- InChIKey
KEGHVPSZIWXTPY-UHFFFAOYSA-N- Molecular formula
- C6H12O3
- Average molar mass
- 132.16 g/mol
- Monoisotopic mass
- 132.07864424
Names & identifiers
- Preferred name
- 3-Hydroxy-3-methylpentanoic acid
- IUPAC
- 3-hydroxy-3-methylpentanoic acid
- English name
- 3-Hydroxy-3-methyl-n-valeric acid
- Molecular formula
- C6H12O3
- Molecular weight
- 132.16
Names & synonyms
3-Hydroxy-3-methylpentanoic acid3-Hydroxy-3-methylvaleric acidKEGHVPSZIWXTPY-UHFFFAOYSA-DTXSID80933847RefChem:502374DTXCID901362503679-928-9InChI=1/C6H12O3/c1-3-6(2,9)4-5(7)8/h9H,3-4H2,1-2H3,(H,7,8)150-96-93-HYDROXY-3-METHYL-N-VALERIC ACIDPentanoic acid, 3-hydroxy-3-methyl-MFCD00059657
Show more names
Hydroxymethylvalericacid3-Hydroxy-3-methylvalericAcid>3-Hydroxy-3-methyl-n-valeric acidPentanoic acid,3-hydroxy-3-methyl-3-HYDROXY-3-METHYLPENTANOIC ACID-D53-HYDROXY-3-METHYL-N-PENTANOIC ACID3-HYDROXY-3-METHYL-N-VALERIC ACID 95+%
3-hydroxy-3-methyl-pentanoic acidDeoxymevalonic acid3-Methyl-3-hydroxypentansaureSCHEMBL380313orb3132313SCHEMBL1044171SCHEMBL10466173-Hydroxy-3-methylpentanoicacid
Database identifiers
- CAS
150-96-9- PubChem CID
- 538288
- DTXSID
DTXSID80933847- EC Number
- 679-928-9
- Nikkaji
- J208.597F
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 111
Physicochemical properties
- Boiling point
- 144 °C · 144 °C / 19mmHg
- Density
- 1 · 1,08 g/cm3
- refractive index
- 1.445 to · 1.4450 to 1.4490
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- pka
- 4.4 · 4.40±0.10(Predicted)
- color
- Colorless to Light orange to Yellow
- InChI
- 1S/C6H12O3/c1-3-6(2,9)4-5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
- InChIKey
- KEGHVPSZIWXTPY-UHFFFAOYSA-N
- SMILES
- CCC(C)(O)CC(O)=O
- UNSPSC Code
- 12352106 · 12352106
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- Hazard Codes
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.5%)
Safety data
- wgk
- WGK 3
- hs_code
- 2918199890
- risk_code
- 36/37/38-51-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,N
- safety_code
- 26-36/37/39
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H319
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Related reactions
2 records
Compound notes
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