gamma-(1-Methylethoxy)benzenebutanenitrile
Basic information
- CAS
70289-00-8- Standard SMILES
CC(C)OC(CCC#N)c1ccccc1- InChIKey
KBAUUAZQHABMLG-UHFFFAOYSA-N- Molecular formula
- C13H17NO
- Average molar mass
- 203.28 g/mol
- Monoisotopic mass
- 203.13101417
Names & identifiers
- Preferred name
- gamma-(1-Methylethoxy)benzenebutanenitrile
- IUPAC
- 4-phenyl-4-propan-2-yloxybutanenitrile
- English name
- gamma-(1-methylethoxy)benzenebutyronitrile
- Molecular formula
- C13H17NO
- Molecular weight
- 203.28
Names & synonyms
DTXSID301282727gamma-(1-Methylethoxy)benzenebutanenitrileRefChem:639566DTXCID20171314970289-00-8gamma-(1-Methylethoxy)benzenebutyronitrile4-phenyl-4-propan-2-yloxybutanenitrile4-ISOPROPOXY-4-PHENYLBUTANENITRILE4-Isopropoxy-4-phenylbutyronitrileNSC63374EINECS 274-540-2KBAUUAZQHABMLG-UHFFFAOYSA-N
Show more names
γ-(1-Methylethoxy)benzenebutanenitrile4-(Isopropyloxy)-4-phenylbutyronitrileγ-(1-methylethoxy)benzenebutyronitrileBenzenebutanenitrile, γ-(1-methylethoxy)-
NSC 63374NSC-63374AKOS024323036I(3)-(1-Methylethoxy)benzenebutanenitrile4-Phenyl-4-[(propan-2-yl)oxy]butanenitrileNS00062969Benzenebutanenitrile, .gamma.-(1-methylethoxy)-
Database identifiers
- CAS
70289-00-8- PubChem CID
- 97973
- DTXSID
DTXSID301282727- EC Number
- 274-540-2
- Nikkaji
- J288.913G
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 33 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 210
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Suppliers
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Related reactions
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Compound notes
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