Propanoic acid, 2-methyl-, 3-hydroxy-2,2-dimethylpropyl ester
Basic information
- CAS
5919-84-6- Standard SMILES
CC(C)C(=O)OCC(C)(C)CO- InChIKey
HNWHVVWRJAXEEC-UHFFFAOYSA-N- Molecular formula
- C9H18O3
- Average molar mass
- 174.24 g/mol
- Monoisotopic mass
- 174.12559444
Names & identifiers
- Preferred name
- Propanoic acid, 2-methyl-, 3-hydroxy-2,2-dimethylpropyl ester
- IUPAC
- (3-hydroxy-2,2-dimethylpropyl) 2-methylpropanoate
- English name
- 3-hydroxy-2,2-dimethylpropyl isobutyrate
- Molecular formula
- C9H18O3
- Molecular weight
- 174.23742
Names & synonyms
5919-84-6Neopentyl glycol monoisobutyrateEINECS 227-643-1Propanoic acid, 2-methyl-, 3-hydroxy-2,2-dimethylpropyl esterAI3-28488DTXSID00863652RefChem:869300DTXCID008122413-Hydroxy-2,2-dimethylpropyl isobutyrate3-hydroxy-2,2-dimethylpropyl 2-methylpropanoateMFCD18974892(3-hydroxy-2,2-dimethylpropyl) 2-methylpropanoate
Show more names
(3-hydroxy-2,2-dimethyl-propyl) 2-methylpropanoateSCHEMBL16367272-Methylpropanoic acid 3-hydroxy-2,2-dimethylpropyl esterDB-315445NS00047958F73888F869371
Database identifiers
- CAS
5919-84-6- PubChem CID
- 80016
- DTXSID
DTXSID00863652- EC Number
- 227-643-1
- Nikkaji
- J223.881K
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 150
Physicochemical properties
- EPA Substance Registry System
- Neopentyl glycol monoisobutyrate (5919-84-6)
- TSCA
- TSCA listed
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
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPropanoic acid, 2-methyl-, 3-hydroxy-2,2-dimethylpropyl ester: ACTIVE
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Compound notes
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