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HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 79706Generated: October 23, 2026

Benzenepropanoic acid, 4-hydroxy-, methyl ester

Methyl 3-(4-hydroxyphenyl)propanoate · 4-hydroxy-benzenepropanoic acid methyl ester · Methyl 4-hydroxyhydrocinnamate · Methyl p-hydroxyphenylpropionate · Esmolol Impurity 11 HCl · METHYL P-HYDROXYHYDROCINNAMATE · Methyl 4-hydroxyphenylpropionate · Methyl 3-(4-hydroxyphenyl)propiote

https://huagongshe.com/en/chemical/79706

Benzenepropanoic acid, 4-hydroxy-, methyl ester molecular structure

Identifiers & Physical Properties

CAS No.5597-50-2
Molecular formulaC10H12O3
Average molar mass180.2 g/mol
Monoisotopic mass180.07864424 g/mol
SMILESCOC(=O)CCc1ccc(O)cc1
InChIKeyXRAMJHXWXCMGJM-UHFFFAOYSA-N
PubChem CID79706
ChEMBLCHEMBL445197
ChEBICHEBI:176565
EC No.623-567-1
DTXSIDDTXSID90204550

Chemical & Physical Properties

XLogP2
Topological polar surface area46.5
Hydrogen bond donors1
Hydrogen bond acceptors3
Rotatable bonds4
Heavy atoms13
Formal charge0
Complexity160
Kovats Retention Index1595.2
Melting point39-41 °C (lit.)
Boiling point108 °C/11 mmHg (lit.)
Density1.1272 (rough estimate)
Refractive index1.5160 (estimate)
Flash point>230 °F
Storage conditionsKeep in dark place,Sealed in dry,Room Temperature
SolubilitySoluble in chloroform and methanol.
Physical statePowder
pKa (acidity coefficient)9.89±0.15(Predicted)
ColorWhite transparent
InChI1S/C10H12O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6,11H,4,7H2,1H3
InChIKeyXRAMJHXWXCMGJM-UHFFFAOYSA-N
SMILESCOC(=O)CCc1ccc(O)cc1
CAS DataBase Reference5597-50-2(CAS DataBase Reference)
FDA UNIIWAT13AU7XB
NIST Chemistry ReferenceBenzenepropanoic acid, 4-hydroxy-, methyl ester(5597-50-2)
UNSPSC Code12352100
NACRESNA.22
GHS pictogramGHS07
Signal wordWarning
GHS hazard statementsH315-H319-H335
GHS precautionary statementsP261-P264-P271-P280-P302+P352-P305+P351+P338
Target organsRespiratory system
Personal protective equipment (PPE)dust mask type N95 (US), Eyeshields, Gloves
Hazard symbolsXi
Risk statements (R)36/37/38
Safety statements (S)26-37/39
Water hazard class (WGK)3
Customs code29181990
Storage class11 - Combustible Solids
Hazard classEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & Regulations

GHS classificationWarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (100%)
Personal protective equipment (PPE)dust mask type N95 (US), Eyeshields, Gloves
Water hazard class (WGK)3
Customs code29181990
Risk statements (R)36/37/38
Signal wordWarning
GHS pictogramGHS07
Hazard symbolsXi
Safety statements (S)26-37/39
Storage class11 - Combustible Solids
Target organsRespiratory system
GHS hazard statementsH315-H319-H335
Hazard classEye Irrit. 2Skin Irrit. 2STOT SE 3
GHS precautionary statementsP261-P264-P271-P280-P302+P352-P305+P351+P338

Applications & Uses

Uses

Methyl 3-(4-hydroxyphenyl)propionate may be used in the enzymatic coupling of saccharides to protein.

General Description

Methyl 3-(4-hydroxyphenyl)propionate is reported to be responsible for biological nitrification inhibition in sorghum (Sorghum bicolor).