Methyl 3-hydroxypivalate
Basic information
- CAS
14002-80-3- Standard SMILES
COC(=O)C(C)(C)CO- InChIKey
KJRFTNVYOAGTHK-UHFFFAOYSA-N- Molecular formula
- C6H12O3
- Average molar mass
- 132.16 g/mol
- Monoisotopic mass
- 132.07864424
Names & identifiers
- Preferred name
- Methyl 3-hydroxypivalate
- IUPAC
- methyl 3-hydroxy-2,2-dimethylpropanoate
- English name
- Hydroxypivalic acid methyl ester
- Molecular formula
- C6H12O3
- Molecular weight
- 132.16
Names & synonyms
14002-80-3Methyl 3-hydroxy-2,2-dimethylpropanoateMethyl 3-hydroxypivalatePropanoic acid, 3-hydroxy-2,2-dimethyl-, methyl ester3-hydroxy-2,2-dimethylpropionic acid methyl esterDKS6ZV8KFWEINECS 237-805-3AI3-28360DTXSID301612143-HYDROXY-2,2-DIMETHYLPROPANOIC ACID METHYL ESTERRefChem:815517DTXCID0083705
Show more names
MethylHydroxypivalate>Hydroxypivalic acid methyl esterHYDROXY PIVALIC ACID METHYL ESTERSMethyl 2,2-dimethyl-3-hydroxypropanoate
237-805-3Hydroxypivalic Acid Methyl EsterMethyl 2,2-dimethyl-3-hydroxypropionateMethyl HydroxypivalateMFCD00009707Methyl 3-hydroxy-2,2-dimethyl-propanoate2,2-Dimethyl-3-hydroxypropionic Acid Methyl EsterMethyl-2.2-dimethyl-3-hydroxy-propionate
Database identifiers
- CAS
14002-80-3- PubChem CID
- 84152
- DTXSID
DTXSID30161214- UNII
- DKS6ZV8KFW
- EC Number
- 237-805-3
- Nikkaji
- J39.929I
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 107
Physicochemical properties
- Melting point
- -16 °C · -16 °C
- Boiling point
- 177 · 177-178 °C740 mm Hg(lit.)
- Density
- 1.036 g/mL · 1.036 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.428(lit.)
- Flash point
- 169 °F · 169 °F
- storage temp.
- Sealed in dry,Room Temperature
- Water Solubility
- Soluble in water
- form
- Liquid
- pka
- 14.21 · 14.21±0.10(Predicted)
- color
- Clear colorless
- InChI
- InChI=1S/C6H12O3/c1-6(2,4-7)5(8)9-3/h7H,4H2,1-3H3
- InChIKey
- KJRFTNVYOAGTHK-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C(C)(C)CO
- FDA UNII
- 6 ZV8KFW · DKS6ZV8KFW
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.
Warning
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (50%)
Safety data
- wgk
- 3
- hs_code
- 29181990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280-P271
Chemistry & industry
Applications
UsesHYDROXYPIVALIC ACID METHYL ESTER, also known as methyl 2,2-dimethyl-3-hydroxypropionate, methyl hydroxyneovalerate, or methyl hydroxypentanoate, is an important raw material for the synthesis of liquid crystal materials, pharmaceutical intermediates, and dyes. It is widely used in saturated polyester resins, polyurethanes, plasticizers, and other fields, serving as a high-grade raw material for the production of resins, paints, and coatings. It is also a crucial intermediate in the synthesis of the herbicide isoxaflutole.
UsesKinetics of decomposition of methyl 2,2-dimethyl-3-hydroxypropionate to methyl isobutyrate and formaldehyde in a static system has been investigated.
General DescriptionKinetics of decomposition of methyl 2,2-dimethyl-3-hydroxypropionate to methyl isobutyrate and formaldehyde in a static system has been investigated.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
136 records
Compound notes
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