CAS 5764-85-2 Ethyl 3-phenylhydracrylate, (+-)- (HCID 99818)

Names & identifiers

Preferred name: Ethyl 3-phenylhydracrylate, (+-)-
IUPAC: ethyl 3-hydroxy-3-phenylpropanoate
English name: ETHYL-3-HYDROXY-3-PHENYL PROPIONATE
Molecular formula: C11H14O3
Molecular weight: 194.23

Names & synonyms

5764-85-23-Hydroxy-3-phenylpropionic acid ethyl esterEthyl 3-hydroxy-3-phenylpropionateHydracrylic acid, 3-phenyl-, ethyl ester3LXM18J49CBenzenepropanoic acid, beta-hydroxy-, ethyl esterBenzenepropanoic acid, .beta.-hydroxy-, ethyl esterEINECS 227-288-2NSC 226071NSC-226071AI3-06216DTXSID2052239

Show more names

LABDANAXleather propionate3-hydroxy-3-phenylpentanoateEthyl β-hydroxybenzenepropanoateEthyl β-hydroxybenzenepropionateETHYL BETA-HYDROXYHYDROCINNAMATEEthyl-β-phenyl-β-hydroxypropionate2-Phenyl-2-hydroxy ethylpropionateETHYL-3-HYDROXY-3-PHENYL PROPIONATEHydracrylic acid, b-phenyl-, ethyl ester

ETHYL 3-PHENYLHYDRACRYLATE.BETA.-HYDROXYBENZENEPROPANOIC ACID ETHYL ESTERRefChem:595080DTXCID1030810Ethyl 3-phenylhydracrylate, (+-)-BETA-HYDROXYBENZENEPROPANOIC ACID ETHYL ESTER227-288-2Ethyl 3-hydroxy-3-phenylpropanoate

Database identifiers

CAS: 5764-85-2
PubChem CID: 99818
DTXSID: DTXSID2052239
ChEMBL: CHEMBL2252097
UNII: 3LXM18J49C
EC Number: 227-288-2
Nikkaji: J218.037E

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 14
Formal charge: 0
Complexity: 173

Experimental & physicochemical properties

FragrancesFragrance Ingredient (Ethyl 3-hydroxy-3-phenylpropionate) -> IFRA transparency List

Physicochemical properties

Boiling point: 154 · 154-156 °C(Press: 13 Torr)
Density: 1.119 · 1.119
refractive index: 1.508 · 1.5080
storage temp.: 2 · 2-8°C
solubility: Chloroform (Sparingly), Methanol (Slightly)
form: Solid
pka: 13.57 · 13.57±0.20(Predicted)
Odor: 100 % · at 100.00 %. fruity leather strawberry dry straw animal
Odor Type: fruity
Cosmetics Ingredients Functions: PERFUMING
LogP: 1.462 · 1.462 (est)
FDA UNII: 3 LXM18J49C · 3LXM18J49C
EPA Substance Registry System: Benzenepropanoic acid, .beta.-hydroxy-, ethyl ester (5764-85-2)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 69.5% (89 of 128) of all reports.

Warning

H302 (30.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 128 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

Chemical: Benzenepropanoic acid, .beta.-hydroxy-, ethyl ester

Benzenepropanoic acid, .beta.-hydroxy-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Benzenepropanoic acid, .beta.-hydroxy-, ethyl ester: Environment tier I assessment

Hazard Classes and CategoriesAcute Tox. 4 (30.5%)

Safety data

tsca: TSCA listed
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Uses & manufacturing

Use ClassificationFragrance Ingredients

General Manufacturing InformationBenzenepropanoic acid, .beta.-hydroxy-, ethyl ester: ACTIVE

Applications · 1 item

DescriptionEthyl-3-Hydroxy-3-Phenyl Propionate is used in perfumery to emphasize Labdanum and Ambrenotes, particularly where it may be essential that color is kept at a minimum. The ester is not as stable in soap as Labdanum itself, but it performs well in Fougeres, Oriental bases, Chypres, etc., for general cosmetic perfumery. It is produced by hydrogenation of Ethyl benzoyl acetate. This parent material is obtained by condensation of Acetophenone with Ethyl carbonate.