Propanoic acid, 3-hydroxy-, phenylmethyl ester

HCID 84459CAS 14464-10-9

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Basic information

Standard SMILES: O=C(CCO)OCc1ccccc1
InChIKey: RDRDBYYUPACJJT-UHFFFAOYSA-N
Molecular formula: C10H12O3
Average molar mass: 180.2 g/mol
Monoisotopic mass: 180.07864424

Names & identifiers

Preferred name: Propanoic acid, 3-hydroxy-, phenylmethyl ester
IUPAC: benzyl 3-hydroxypropanoate
English name: benzyl 3-hydroxypropionate
Molecular formula: C10H12O3
Molecular weight: 180.2

Names & synonyms

14464-10-9Propanoic acid, 3-hydroxy-, phenylmethyl esterEINECS 238-453-3DTXSID0065773RefChem:869393DTXCID2034706Benzyl 3-hydroxypropionateBenzyl 3-hydroxypropanoateMFCD00029657Phenylmethyl 3-hydroxypropanoateBenzyl3-Hydroxypropionatebenzyl 3-hydroxy-propionate

Show more names

Hydracrylic Acid Benzyl Ester3-Hydroxypropanoic acid phenylmethyl ester

SCHEMBL373890SCHEMBL88923513-hydroxy-propionic acid benzyl esterAKOS016011151AS-31640BP-23529DA-16907SY017868

Database identifiers

CAS: 14464-10-9
PubChem CID: 84459
DTXSID: DTXSID0065773
EC Number: 238-453-3
Nikkaji: J217.023J

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 13
Formal charge: 0
Complexity: 150

Physicochemical properties

Boiling point: 315.5 · 315.5±17.0 °C(Predicted)
Density: 1.153 · 1.153±0.06 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
pka: 14.32 · 14.32±0.10(Predicted)
form: Oil
color: Clear Colourless to Pale Yellow
InChI: InChI=1S/C10H12O3/c11-7-6-10(12)13-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2
InChIKey: RDRDBYYUPACJJT-UHFFFAOYSA-N
SMILES: C(OCC1=CC=CC=C1)(=O)CCO
EPA Substance Registry System: 3 · Propanoic acid, 3-hydroxy-, phenylmethyl ester (14464-10-9)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
TSCA: TSCA listed
HS Code: 2918199890 · 2918199890