Methyl 3-hydroxypentanoate

HCID 538804

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Basic information

CAS: 56009-31-5
Standard SMILES: CCC(O)CC(=O)OC
InChIKey: XHFXKKFVUDJSPJ-UHFFFAOYSA-N
Molecular formula: C6H12O3
Average molar mass: 132.16 g/mol
Monoisotopic mass: 132.07864424

Names & identifiers

Preferred name: Methyl 3-hydroxypentanoate
IUPAC: methyl 3-hydroxypentanoate
English name: 3-Hydroxyvaleric acid methyl ester
Molecular formula: C6H12O3
Molecular weight: 132.16

Names & synonyms

Methyl 3-hydroxypentanoate56009-31-5DTXSID70337118RefChem:157493DTXCID602882063-Hydroxyvaleric acid methyl esterPentanoic acid, 3-hydroxy-, methyl ester(?)-Methyl (R)-3-hydroxyvalerateMethyl3-hydroxypentanoatemethyl-3-hydroxy-pentanoateMethyl 3-hydroxypentanoate #SCHEMBL322745

Show more names

3-Hydroxypentanoic acid methyl esterPentanoic acid,3-hydroxy-,methyl esterPentanoic acid methyl ester / Methyl-3-hydroxypentanoate

MFCD18973046SB45308SB84502DA-04874DB-072855C15994EN300-1826464

Database identifiers

CAS: 56009-31-5
PubChem CID: 538804
DTXSID: DTXSID70337118
Nikkaji: J127.888F

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 9
Formal charge: 0
Complexity: 90

Experimental & physicochemical properties

Kovats Retention Index1540；1552

Physicochemical properties

solubility: Dichloromethane, Ethyl Acetate, Methanol
form: Oil
color: Clear Colorless
LogP: -0.019 · -0.019 (est)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesMethyl 3-Hydroxypentanoate is an intermediate in synthesizing rac-3-Hydroxypentanoic acid (H949470), one of the fifteen organic acids that are prominent in the urine of a patient undergoing methylmalonic acidosis. rac-3-Hydroxypentanoic acid is also a useful synthetic intermediate that is used in the fine chemical and pharmaceutical industries.