Basic information
- CAS
35288-08-5- Standard SMILES
CC(C)(C)c1ccc(C(=O)CCC(=O)O)cc1- InChIKey
XJHBTHNAMOUNRQ-UHFFFAOYSA-N- Molecular formula
- C14H18O3
- Average molar mass
- 234.29 g/mol
- Monoisotopic mass
- 234.12559443
Names & identifiers
- Preferred name
- 4-(4-Tert-butylphenyl)-4-oxobutanoic acid
- IUPAC
- 4-(4-tert-butylphenyl)-4-oxobutanoic acid
- English name
- 4-(4-tert-Butylphenyl)-4-oxobutyric acid
- Molecular formula
- C14H18O3
- Molecular weight
- 234.29
Names & synonyms
4-(4-tert-butylphenyl)-4-oxobutanoic acidRefChem:514525962-508-735288-08-54-(4-tert-Butylphenyl)-4-oxobutyric acid4-(4-(tert-Butyl)phenyl)-4-oxobutanoic acidMFCD02260961CHEMBL4460800benzenebutanoic acid, 4-(1,1-dimethylethyl)-gamma-oxo-4-[4-(tert-butyl)phenyl]-4-oxobutanoic acidEnamine_0050434-(4-tert-Butyl-phenyl)-4-oxo-butyric acid
Show more names
4-(1,1-Dimethylethyl)-γ-oxobenzenebutanoic acid4-(1,1-Dimethylethyl)-γ-oxobenzenebutanoic acidBenzenebutanoic acid, 4-(1,1-dimethylethyl)-γ-oxo-
4-(4-t-butylphenyl)-4-oxobutyric acidSCHEMBL2051247DTXSID70366403XJHBTHNAMOUNRQ-UHFFFAOYSA-NHMS1408F05ALBB-010443BBL003966BDBM50530944
Database identifiers
- CAS
35288-08-5- PubChem CID
- 2064037
- DTXSID
DTXSID70366403- ChEMBL
CHEMBL4460800
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 280
Physicochemical properties
- Melting point
- 122 · 122-125°C
- Boiling point
- 402.6 · 402.6±38.0 °C(Predicted)
- Density
- 1.088 · 1.088±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 4.57 · 4.57±0.17(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
- HazardClass
- IRRITANT
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (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 exposure; Respiratory 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Suppliers19 total
Sichuan Biosynce Pharmatech Co., Ltd.[email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
石家庄州昆医药科技有限公司0311-83784138 18633934202 · [email protected]
上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
武汉凯威斯科技有限公司027-67849912 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
苏州西博利生物科技有限公司17326194005
常州千艾生物科技有限公司051915240519135 13961152745 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
烟台盛凯伦化学科技有限公司开发区第一分公司13356901049 · [email protected]
Related reactions
5 records
Compound notes
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