3-Hydroxy-2,2-dimethyl-1-(1-methylethyl)propyl isobutyrate
Basic information
- CAS
18491-15-1- Standard SMILES
CC(C)C(=O)OC(C(C)C)C(C)(C)CO- InChIKey
OMIPYZUJVKWOLI-UHFFFAOYSA-N- Molecular formula
- C12H24O3
- Average molar mass
- 216.32 g/mol
- Monoisotopic mass
- 216.17254462
Names & identifiers
- Preferred name
- 3-Hydroxy-2,2-dimethyl-1-(1-methylethyl)propyl isobutyrate
- IUPAC
- (1-hydroxy-2,2,4-trimethylpentan-3-yl) 2-methylpropanoate
- English name
- 3-hydroxy-2,2-dimethyl-1-(1-methylethyl)propyl isobutyrate
- Molecular formula
- C12H24O3
- Molecular weight
- 216.32
Names & synonyms
18491-15-13-Hydroxy-2,2-dimethyl-1-(1-methylethyl)propyl isobutyrate2,2,4-Trimethyl-1,3-pentanediol 3-isobutyrate1-hydroxy-2,2,4-trimethylpentan-3-yl 2-methylpropanoate(1-hydroxy-2,2,4-trimethylpentan-3-yl) 2-methylpropanoate9J6J5RYM631-Hydroxy-2,2,4-trimethylpentan-3-yl isobutyrateEINECS 242-375-5UNII-9J6J5RYM63SCHEMBL112832DTXSID50872294OMIPYZUJVKWOLI-UHFFFAOYSA-N
Show more names
Isobutyric acid 1-isopropyl-2,2-dimethyl-3-hydroxypropyl ester2-Methylpropanoic acid 1-hydroxy-2,2,4-trimethylpentan-3-yl ester2-Methylpropanoic acid 3-hydroxy-2,2-dimethyl-1-(1-methylethyl)propyl ester
MFCD01748015AKOS030241648Propanoic acid, 2-methyl-, 3-hydroxy-2,2-dimethyl-1-(1-methylethyl)propyl esterAS-82051NS00052230G830571-Hydroxy-2,2,4-trimethylpentan-3-ylisobutyrateF863115
Database identifiers
- CAS
18491-15-1- PubChem CID
- 86755
- DTXSID
DTXSID50872294- UNII
- 9J6J5RYM63
- EC Number
- 242-375-5
- Nikkaji
- J222.218C
Properties
Computed structural properties
- XLogP
- 3.1
- 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
- 71 · 71-72 °C(Press: 0.4 Torr)
- Density
- 0.945 · 0.945±0.06 g/cm3(Predicted)
- solubility
- Ethyl Acetate, Methanol
- form
- Colourless Liquid
- pka
- 14.76 · 14.76±0.10(Predicted)
- FDA UNII
- 9 J6J5RYM63 · 9J6J5RYM63
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses2,2,4-Trimethyl-1,3-pentanediol 3-isobutyrate is an intermediate in the synthesis of plasticizer used to synthesize hard and flexible nanocomposite coatings.
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Compound notes
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