Basic information
- CAS
3288-99-1- Standard SMILES
CC(C)(C)c1ccc(CC#N)cc1- InChIKey
QKJPXROEIJPNHG-UHFFFAOYSA-N- Molecular formula
- C12H15N
- Average molar mass
- 173.25 g/mol
- Monoisotopic mass
- 173.12044948
Names & identifiers
- Preferred name
- (4-tert-Butylphenyl)acetonitrile
- IUPAC
- 2-(4-tert-butylphenyl)acetonitrile
- English name
- 4-tert-Butylphenyl-acetonitrile
- Molecular formula
- C12H15N
- Molecular weight
- 173.25
Names & synonyms
3288-99-1(4-tert-Butylphenyl)acetonitrilep-tert-Butylbenzylcyanide4-tert-Butylbenzyl cyanideBenzeneacetonitrile, 4-(1,1-dimethylethyl)-Acetonitrile, (p-tert-butylphenyl)-4-(1,1-Dimethylethyl)benzeneacetonitrileJJV56A2CNJp-tert-Butylbenzeneacetonitrile(p-tert-Butylphenyl)acetonitrileEINECS 221-944-1UNII-JJV56A2CNJ
Show more names
2-[4-(tert-Butyl)phenyl]ethanenitrileMARENIL CI 0025703HiCrome?MS.0157 AgarButylphenylacetonitrile4-Butylphenylacetonitrile4- tert-butyl cyanobenzyl4-TERT-BUTYL BENZYL CYANIDE4-tert-Butylphenyl-acetonitrilp-tert-Butylphenylacetonitrile
NSC 85354NSC-85354DTXSID8052011P-TERT-BUTYLBENZYL CYANIDERefChem:69491DTXCID1030575221-944-14-TERT-BUTYLPHENYLACETONITRILE
Database identifiers
- CAS
3288-99-1- PubChem CID
- 76784
- DTXSID
DTXSID8052011- UNII
- JJV56A2CNJ
- EC Number
- 221-944-1
- Nikkaji
- J262.391I
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 195
Experimental & physicochemical properties
FragrancesFragrance Ingredient ((4-tert-Butylphenyl)acetonitrile) -> IFRA transparency List
Physicochemical properties
- Boiling point
- 79 · 79-81°C 0,1mm
- Density
- 0.95 · 0.950±0.06 g/cm3(Predicted)
- refractive index
- 1.51 · 1.51
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform, Methanol (Very Slightly)
- form
- clear liquid
- color
- Colorless to Almost colorless
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- InChI=1S/C12H15N/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7H,8H2,1-3H3
- InChIKey
- QKJPXROEIJPNHG-UHFFFAOYSA-N
- SMILES
- C1(CC#N)=CC=C(C(C)(C)C)C=C1
- LogP
- 2.949 · 2.949 (est)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 99.9% (1375 of 1377) of all reports.
Not Classified
Aggregated GHS information provided per 1377 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzeneacetonitrile, 4-(1,1-dimethylethyl)-
Regulation (EC) No 396/2005 (amended)
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
- ridadr
- 3276
- hs_code
- 2926907090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing InformationBenzeneacetonitrile, 4-(1,1-dimethylethyl)-: ACTIVE
Applications
Uses2-(4-tert-Butylphenyl)acetonitrile has been used in the study of cancer by focusing on inhibiting Akt1 and SCD1
Upstream & downstream products
Downstream products
Suppliers100 total
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海遐瑞医药科技有限公司+86-021-61551413 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
Related reactions
65 records
Compound notes
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