Basic information
- CAS
16048-89-8- Standard SMILES
CC(C)C(C(=O)O)C(O)C(=O)O- InChIKey
RNQHMTFBUSSBJQ-UHFFFAOYSA-N- Molecular formula
- C7H12O5
- Average molar mass
- 176.17 g/mol
- Monoisotopic mass
- 176.06847348
Names & identifiers
- Preferred name
- 3-Isopropylmalic Acid
- IUPAC
- 2-hydroxy-3-propan-2-ylbutanedioic acid
- English name
- 2-Hydroxy-3-isopropylsuccinic acid
- Molecular formula
- C7H12O5
- Molecular weight
- 176.17
Names & synonyms
16048-89-83-isopropylmalic acid2-hydroxy-3-(propan-2-yl)butanedioic acidCHEBI:35114DTXSID30274257RefChem:5028713-IPMADTXCID60225737635-670-929405QVM5W2-hydroxy-3-isopropylsuccinic acid2-hydroxy-3-propan-2-ylbutanedioic acid
Show more names
3-Isopropylmalic acid >=96.0% (GC)2-Hydroxy-3-(1-methylethyl)butanedioic acid
Butanedioic acid, 2-hydroxy-3-(1-methylethyl)-3-carboxy-2-hydroxy-4-methylpentanoic acidSCHEMBL259033RAA04889MFCD16875410AKOS014315646DB04279PD059333
Database identifiers
- CAS
16048-89-8- PubChem CID
- 36
- DTXSID
DTXSID30274257- ChEBI
CHEBI:35114- EC Number
- 635-670-9
- Nikkaji
- J662.805B
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 94.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 186
Physicochemical properties
- Boiling point
- 306.4 · 306.4±27.0 °C(Predicted)
- Density
- 1.334 · 1.334±0.06 g/cm3(Predicted)
- pka
- 3.62 · 3.62±0.34(Predicted)
- FDA UNII
- 29405 QVM5W · 29405QVM5W
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26
- WGK Germany
- 3 · 3
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
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Suppliers5 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
北京秦岭医药科技有限公司010-61241352 18901327973 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
Additional notes
DefinitionChEBI: 3-isopropylmalic acid is a 2-hydroxydicarboxylic acid and a dicarboxylic fatty acid. It is functionally related to a succinic acid. It is a conjugate acid of a 3-isopropylmalate(2-).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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