Basic information
- CAS
13586-68-0- Standard SMILES
CC(C=O)=Cc1ccc(C(C)(C)C)cc1- InChIKey
ZZSXZEFWZXSQPX-UHFFFAOYSA-N- Molecular formula
- C14H18O
- Average molar mass
- 202.29 g/mol
- Monoisotopic mass
- 202.13576519
Names & identifiers
- Preferred name
- 2-Propenal, 3-[4-(1,1-dimethylethyl)phenyl]-2-methyl-
- IUPAC
- 3-(4-tert-butylphenyl)-2-methylprop-2-enal
- English name
- p-tert-butyl-2-methylcinnamaldehyde
- Molecular formula
- C14H18O
- Molecular weight
- 202.29
Names & synonyms
2-Propenal, 3-[4-(1,1-dimethylethyl)phenyl]-2-methyl-13586-68-0DTXSID7065546EINECS 237-014-32-Propenal, 3-(4-(1,1-dimethylethyl)phenyl)-2-methyl-Cinnamaldehyde, p-tert-butyl-alpha-methyl-RefChem:266184DTXCID70343353-(4-tert-butylphenyl)-2-methylprop-2-enalSCHEMBL119154AKOS017547844alpha-methyl-4-tert-butylcinnamaldehyde
Show more names
4-TERT-BUTYL CINNAMALDEHYDEp-tert-butyl-2-methylcinnamaldehyde4-tert-Butyl-ALPHA-methylcinnamaldehyde3-(4-(tert-Butyl)-2-methylphenyl)acrylaldehyde3-[4-(1,1-Dimethylethyl)phenyl]-2-methylpropenal3,4-(1,1-DIMETHYLETHYL)PHENYL-2-METHYL-2-PROPENAL
3-(p-tert.butyl-phenyl)-2-methyl-acroleinDB-0631021-(p-tert.butylphenyl)-2-formyl-1-propene3-(4-tert.-butylphenyl)-2-methylprop-2-enal3-p-tertiary butylphenyl-2-methyl-prop-2-enal
Database identifiers
- CAS
13586-68-0
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 237
Physicochemical properties
- FDA UNII
- 29 F4B458J5 · 29F4B458J5
- EPA Substance Registry System
- 2 · 2-Propenal, 3-[4-(1,1-dimethylethyl)phenyl]-2-methyl- (13586-68-0)
- Symbol(GHS)
- 9 · GHS09,GHS08
- Signal word
- Warning
- Hazard statements
- 361 · H361-H400-H410
- Precautionary statements
- 201 · P201-P202-P281-P308+P313-P405-P501-P273-P391-P501-P273-P391-P501
- TSCA
- TSCA listed
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
H361 (98.1%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]；H400 (98.1%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (98.1%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
P203, P273, P280, P318, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 106 reports by companies from 3 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 information
Regulatory InformationChemical: 2-Propenal, 3-[4-(1,1-dimethylethyl)phenyl]-2-methyl-
Hazard Classes and CategoriesRepr. 2 (98.1%)；Aquatic Acute 1 (98.1%)；Aquatic Chronic 1 (98.1%)
Regulatory information
Regulatory InformationChemical: 2-Propenal, 3-[4-(1,1-dimethylethyl)phenyl]-2-methyl-
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Propenal, 3-[4-(1,1-dimethylethyl)phenyl]-2-methyl-: ACTIVE
Suppliers9 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
上海鑫圭生物科技有限公司15121041756 · [email protected]
上海昂提生物科技有限公司13764913901 · [email protected]
ATK CHEMICAL COMPANY LIMITED+undefined-21-51877795 · [email protected]
南京波普生物医药研发有限公司025-87138562 18951783565 · [email protected]
爆牛贸易重庆有限公司+86-023-6139-8061 +86-86-13650506873 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
Nanjing Bicbiotechnology Co., Ltd+86-2552131256 +86-18251840740 · [email protected]
Related reactions
9 records
Compound notes
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