Basic information
- CAS
18063-45-1- Standard SMILES
CC(C)c1ccc2c(c1)CCC1C(C)(C#N)CCCC21C- InChIKey
KSODEYYYINEFHT-UHFFFAOYSA-N- Molecular formula
- C20H27N
- Average molar mass
- 281.4 g/mol
- Monoisotopic mass
- 281.21434987
Names & identifiers
- Preferred name
- Dehydroabietonitrile
- IUPAC
- 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile
Names & synonyms
abieta-8,11,13-triene-18-nitrileDehydroabietonitrileDehydroabietylnitrileEINECS 250-488-6NSC 146197Dehydro abietyl nitrileOprea1_31829518063-45-1Podocarpa-8,11,13-triene-15-nitrile, 13-isopropyl-DTXSID30939359STL525054AKOS000605063
Show more names
AKOS024284584ST077879NS00050665SR-01000394804SR-01000394804-11,4a-dimethyl-7-(methylethyl)-1,2,3,4,9,10,10a,4a-octahydrophenanthrenecarboni trile7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carbonitrile(1R-(alpha,4abeta,10aalpha))-1,2,3,4,4a,9,10,10a-Octahydro-7-isopropyl-1,4a-dimethylphenanthren-1-carbonitrile
Database identifiers
- CAS
18063-45-1、31148-95-5- PubChem CID
- 95346
- DTXSID
DTXSID30939359
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 444
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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