Basic information
- CAS
244074-78-0- Standard SMILES
CC(C)COC(=O)C(C)(C)C(O)C(C)C- InChIKey
JKGWJYJTOABBAJ-UHFFFAOYSA-N- Molecular formula
- C12H24O3
- Average molar mass
- 216.32 g/mol
- Monoisotopic mass
- 216.17254462
Names & identifiers
- Preferred name
- Pentanoic acid, 2,2,4-trimethyl-3-hydroxy-, isobutyl ester
- IUPAC
- 2-methylpropyl 3-hydroxy-2,2,4-trimethylpentanoate
- English name
- Pentanoic acid, 3-hydroxy-2,2,4-trimethyl-, 2-methylpropyl ester
- Molecular formula
- C12H24O3
- Molecular weight
- 216.32
Names & synonyms
Pentanoic acid, 2,2,4-trimethyl-3-hydroxy-, isobutyl esterDTXSID701015897244074-78-0RefChem:1094513DTXCID2014740602-methylpropyl 3-hydroxy-2,2,4-trimethylpentanoateSCHEMBL28260209JKGWJYJTOABBAJ-UHFFFAOYSA-NIsobutyl 3-hydroxy-2,2,4-trimethylpentanoate #Pentanoic acid, 3-hydroxy-2,2,4-trimethyl-, 2-methylpropyl ester
Database identifiers
- CAS
244074-78-0- PubChem CID
- 536397
- DTXSID
DTXSID701015897
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 207
Physicochemical properties
- Boiling point
- 290.2 · 290.2±13.0 °C(Predicted)
- Density
- 0.945 · 0.945±0.06 g/cm3(Predicted)
- pka
- 14.09 · 14.09±0.20(Predicted)
Chemistry & industry
Suppliers5 total
武汉卡诺斯科技有限公司153-37111468 15337111468 · [email protected]
山东崇成能源科技有限公司18253333366 · [email protected]
武汉麟盛科技有限公司18162769939 · [email protected]
中山星瑞化工有限公司13380886747 · [email protected]
山东项靖邦能源有限公司15550001115 15550001115 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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