Methyl 3-hydroxypivalate (HCID 84152)

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 Å²
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
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280-P271
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · 3
HS Code: 29181990 · 29181990
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 5 items

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 · 3 items

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.