Basic information
- Standard SMILES
CC(C)CC(C(=O)O)C(=O)O- InChIKey
FTKIARCSSZWRFJ-UHFFFAOYSA-N- Molecular formula
- C7H12O4
- Average molar mass
- 160.17 g/mol
- Monoisotopic mass
- 160.07355886
Names & identifiers
- Preferred name
- Isobutylmalonic acid
- IUPAC
- 2-(2-methylpropyl)propanedioic acid
- English name
- isobutylmalonic acid
- Molecular formula
- C7H12O4
- Molecular weight
- 160.17
Names & synonyms
Isobutylmalonic acid4361-06-22-(2-methylpropyl)propanedioic acidLVN9N383ANNSC-128065MALONIC ACID, ISOBUTYL-DTXSID60195885EINECS 224-444-1NSC 128065PROPANEDIOIC ACID, 2-(2-METHYLPROPYL)-RefChem:149114DTXCID00118376
Show more names
224-444-1isobutyl malonic acid2-Isobutylmalonic acid(2-Methylpropyl)propanedioic acid2-Carboxy-4-methylpentanoic acidIsobutyl-malonsaureUNII-LVN9N383ANSCHEMBL1200181
Database identifiers
- CAS
4361-06-2- PubChem CID
- 78069
- DTXSID
DTXSID60195885- UNII
- LVN9N383AN
- EC Number
- 224-444-1
- Nikkaji
- J205.743C
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 148
Physicochemical properties
- Melting point
- 112 °C · 112°C (rough estimate)
- Boiling point
- 328.8 °C · 328.8°C (rough estimate)
- Density
- 1.3681 · 1.3681 (rough estimate)
- refractive index
- 1.4336 · 1.4336 (estimate)
- FDA UNII
- 9 N383AN · LVN9N383AN
Chemistry & industry
Suppliers1 total
kemikalieimport[email protected]
Related reactions
11 records
Linked notes
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