Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, ethyl ester

HCID 64871

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Basic information

CAS: 36294-24-3
Standard SMILES: CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: ZCWSUZJGZZFSHM-UHFFFAOYSA-N
Molecular formula: C19H30O3
Average molar mass: 306.4 g/mol
Monoisotopic mass: 306.21949482

Names & identifiers

Preferred name: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, ethyl ester
IUPAC: ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
English name: ethyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate
Molecular formula: C19H30O3
Molecular weight: 306.44

Names & synonyms

Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, ethyl esterRefChem:56361236294-24-3Ethyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoateMFCD00210464Ethyl 3,5-di-tert-butyl-4-hydroxyhydrocinnamateethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoateEthyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate0E7AM882ZYEINECS 252-953-9UNII-0E7AM882ZYEthyl-3,5-di-tert-butyl-4-hydroxyhydrocinnamate

Show more names

3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic acid ethyl ester

SCHEMBL83910Ethyl3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoateSCHEMBL7604264DTXSID1067966AKOS016007408FE70475AS-69246DA-17613

Database identifiers

CAS: 36294-24-3
PubChem CID: 64871
DTXSID: DTXSID1067966
UNII: 0E7AM882ZY
EC Number: 252-953-9
Nikkaji: J319.624K

Properties

Computed structural properties

XLogP: 5.4
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 22
Formal charge: 0
Complexity: 338

Physicochemical properties

Melting point: 50 · 50-51 °C(Solv: ethanol (64-17-5); water (7732-18-5))
Boiling point: 357.6 · 357.6±37.0 °C(Predicted)
Density: 0.997 · 0.997±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 12.35 · 12.35±0.40(Predicted)
Appearance: Off-white to light yellow Solid
InChI: 1S/C19H30O3/c1-8-22-16(20)10-9-13-11-14(18(2,3)4)17(21)15(12-13)19(5,6)7/h11-12,21H,8-10H2,1-7H3
InChIKey: ZCWSUZJGZZFSHM-UHFFFAOYSA-N
SMILES: O(CC)C(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
FDA UNII: 0 E7AM882ZY · 0E7AM882ZY
EPA Substance Registry System: 3 · Ethyl 3,5-di-tert-butyl-4-hydroxyhydrocinnamate (36294-24-3)
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
WGK Germany: 2 · WGK 2
TSCA: TSCA listed
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 · Aquatic Chronic 2

Safety & regulation

Hazard information

Regulatory InformationHazard Traits - Bioaccumulation; Environmental Persistence

Safety data

wgk: WGK 2
tsca: TSCA listed
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Hazard Classifications: Aquatic Chronic 2
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, ethyl ester: INACTIVE

Suppliers26 total

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Compound Net Biotechnology Inc.15266686121 · [email protected]

山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]

北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]

Related reactions

1 records

New reaction record

HRID 1165535As reactantuspto-grants-1990_03

Compound notes

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