Basic information
- CAS
80120-36-1- Standard SMILES
CCOC(=O)C(=O)c1ccc(C(C)(C)C)cc1- InChIKey
VQDPLASXAHWKJX-UHFFFAOYSA-N- Molecular formula
- C14H18O3
- Average molar mass
- 234.29 g/mol
- Monoisotopic mass
- 234.12559443
Names & identifiers
- Preferred name
- Ethyl (4-tert-butylphenyl)(oxo)acetate
- IUPAC
- ethyl 2-(4-tert-butylphenyl)-2-oxoacetate
- English name
- Ethyl 4-tert-butylbenzoylformate
- Molecular formula
- C14H18O3
- Molecular weight
- 234.29
Names & synonyms
80120-36-1ethyl (4-tert-butylphenyl)(oxo)acetateDTXSID50371318RefChem:341785DTXCID20322352Ethyl 4-tert-butylbenzoylformateethyl 2-(4-tert-butylphenyl)-2-oxoacetateEthyl 2-(4-(tert-butyl)phenyl)-2-oxoacetateethyl 2-(4-tert-butylphenyl)glyoxylateMFCD01934865(4-tert-butylphenyl)glyoxylic acid ethyl esterethyl 2-[4-(tert-butyl)phenyl]-2-oxoacetate
Show more names
Ethyl 2-[4-(tert-butyl)phenyl]-2-oxoacetate, techBenzeneacetic acid, 4-(1,1-dimethylethyl)-α-oxo-, ethyl ester
2-(4-tert-butylphenyl)-2-oxoacetic acid ethyl esterBenzeneacetic acid,4-(1,1-dimethylethyl)-|A-oxo-, ethyl esterethyl 2-(4-tert-butylphenyl)-2-oxo-acetateSCHEMBL2123308FDA12036AKOS005946729FS-3967DB-015432
Database identifiers
- CAS
80120-36-1- PubChem CID
- 2736378
- DTXSID
DTXSID50371318- EC Number
- 675-605-1
- Nikkaji
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 280
Physicochemical properties
- Boiling point
- 104 · 104-110/0.1mm
- Density
- 1.045 · 1.045±0.06 g/cm3(Predicted)
- CAS DataBase Reference
- 80120 · 80120-36-1(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
- Hazard Note
- Irritant
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
- Hazard statements
- H319-H315-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers22 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
安徽合诺生物科技有限公司0555-2761852
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
安徽合诺生物科技有限公司18455579438
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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