Basic information
- CAS
80657-57-4- Standard SMILES
COC(=O)[C@@H](C)CO- InChIKey
ATCCIZURPPEVIZ-BYPYZUCNSA-N- Molecular formula
- C5H10O3
- Average molar mass
- 118.13 g/mol
- Monoisotopic mass
- 118.06299418
Names & identifiers
- Preferred name
- methyl (2S)-3-hydroxy-2-methylpropanoate
- IUPAC
- methyl (2S)-3-hydroxy-2-methylpropanoate
- English name
- Methyl (S)-(+)-3-hydroxy-2-methylpropionate
- Molecular formula
- C5H10O3
- Molecular weight
- 118.13
Names & synonyms
Methyl (2S)-3-hydroxy-2-methylpropanoatePropanoic acid, 3-hydroxy-2-methyl-, methyl ester, (2S)-RefChem:812181676-832-980657-57-4(S)-Methyl 3-hydroxy-2-methylpropanoateMethyl (S)-(+)-3-hydroxy-2-methylpropionateMFCD00064520(S)-(+)-3-Hydroxy-2-methylpropionic Acid Methyl Ester(S)-3-Hydroxyisobutyric acid methyl esterDTXSID80436525methyl (s)-3-hydroxy-2-methylpropanoate
Show more names
(S)-Roche ester3-hydroxy-(2S)-methylpropionatemethyl beta-hydroxyisobutyrateMethyl (S)-3-hydroxyisobutanoate(+)-methyl l-β-hydroxyisobutyrateMETHYL L-(S)-3-HYDROXYISOBUTYRATEMETHYL (S)-(+)-3-HYDROXYISOBUTYRATE(S)-(+)-METHYL B-HYDROXYISOBUTYRATEMethyl-L-(S)-beta-hydroxyisobutyrate
Methyl L-(+)-.beta.-hydroxyisobutyrateH0702EN300-85296(S)-(+)-Methyl 3-hydroxy-2-methylpropionateMethyl (S)-(+)-2-methyl-3-hydroxypropionate(S)-(+)-3-Hydroxyisobutyric Acid Methyl Ester(+)-Methyl L-beta-hydroxyisobutyrateMethyl 3-hydroxy-2-methylpropanoate #
Database identifiers
- CAS
80657-57-4- PubChem CID
- 10192563
- DTXSID
DTXSID80436525- EC Number
- 676-832-9
- Nikkaji
- J61.909D
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 79.7
Physicochemical properties
- Boiling point
- 74 °C/10 · 74 °C/10 mmHg (lit.)
- Density
- 1.071 g/mL · 1.071 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.425
- Flash point
- 178 °F · 178 °F
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- form
- Liquid
- pka
- 14.4 · 14.40±0.10(Predicted)
- Specific Gravity
- 1.07 · 1.07
- color
- Colorless
- optical activity
- 19 · [α]19/D +26°, c = 4 in methanol
- Water Solubility
- Insoluble in water. Soluble in methanol.
- BRN
- 1720830 · 1720830
- InChI
- InChI=1S/C5H10O3/c1-4(3-6)5(7)8-2/h4,6H,3H2,1-2H3/t4-/m0/s1
- InChIKey
- ATCCIZURPPEVIZ-BYPYZUCNSA-N
- SMILES
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
Warning
H315 (100%): 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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationPropanoic acid, 3-hydroxy-2-methyl-, methyl ester, (2S)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- ridadr
- 1993
- hs_code
- 29181990
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36/37/39-36-24/25
- hazard_class
- 3.2
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
Chemistry & industry
Applications
UsesMethyl (S)-(+)-3-hydroxy-2-methylpropionate is used as a starting material for the synthesis of dictyostatin, discodermolide and spongidepsin.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
北京华美互利生物化工010-56205725 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南京凯美西化工有限公司02558748998 18951874644 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
杭州品高化工有限公司
Related reactions
19 records
Compound notes
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