2-[4-(Cyanomethyl)-2-(3,7-dimethyloctoxy)-5-methoxyphenyl]acetonitrile
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Basic information
- CAS
320580-51-6- Standard SMILES
COc1cc(CC#N)c(OCCC(C)CCCC(C)C)cc1CC#N- InChIKey
QRSBGAFJARYUJE-UHFFFAOYSA-N- Molecular formula
- C21H30N2O2
- Average molar mass
- 342.5 g/mol
- Monoisotopic mass
- 342.2307282
Names & identifiers
- Preferred name
- 2-[4-(Cyanomethyl)-2-(3,7-dimethyloctoxy)-5-methoxyphenyl]acetonitrile
- IUPAC
- 2-[4-(cyanomethyl)-2-(3,7-dimethyloctoxy)-5-methoxyphenyl]acetonitrile
- English name
- 2-METHOXY-5-(3' 7'-DIMETHYLOCTYLOXY)BEN&
- Molecular formula
- C21H30N2O2
- Molecular weight
- 342.48
Names & synonyms
320580-51-62-[4-(cyanomethyl)-2-(3,7-dimethyloctoxy)-5-methoxyphenyl]acetonitrile2,2'-(2-((3,7-Dimethyloctyl)oxy)-5-methoxy-1,4-phenylene)diacetonitrile2-METHOXY-5-(3' 7'-DIMETHYLOCTYLOXY)BEN&AC1MNBKV2,2'-{2-[(3,7-Dimethyloctyl)oxy]-5-methoxy-1,4-phenylene}diacetonitrilestarbld0001444DTXSID80391226DB-2511302-Methoxy-5-(3',7'-dimethyloctyloxy)benzene-1,4-diacetonitrile, 97%2-METHOXY-5-(3',7'-DIMETHYLOCTYLOXY) &1,4-Benzenediacetonitrile, 2-[(3,7-dimethyloctyl)oxy]-5-methoxy-
Show more names
2-Methoxy-5-(3',7'-dimethyloctyloxy)benzene-1,4-diacetonitrile 97%
Database identifiers
- CAS
320580-51-6- PubChem CID
- 3301398
- DTXSID
DTXSID80391226- Nikkaji
- J2.420.621A
Properties
Computed structural propertiesFilling in
- XLogP
- 5.3
- Topological polar surface area
- 66 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 11
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 459
Physicochemical properties
- Melting point
- 86.7 · 86.7-88.4 °C(lit.)
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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