Dehydroabietyl isothiocyanate
Basic information
- CAS
115269-93-7- Standard SMILES
CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CN=C=S)CCC[C@]21C- InChIKey
AKTYQDWLPBOJTD-PCCBWWKXSA-N- Molecular formula
- C21H29NS
- Average molar mass
- 327.5 g/mol
- Monoisotopic mass
- 327.2020711
Names & identifiers
- Preferred name
- Dehydroabietyl isothiocyanate
- IUPAC
- (1R,4aS,10aR)-1-(isothiocyanatomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
- English name
- Dehydroabietyl isothiocyanate
- Molecular formula
- C21H29NS
- Molecular weight
- 327.53
Names & synonyms
dehydroabietyl isothiocyanate115269-93-7MFCD09025684(1R,4aS,10aR)-1-(isothiocyanatomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthreneDehydroabietyl isothiocyanate, tech.C21H29NSCHEMBL4641168SCHEMBL29369466DTXSID6092166618-Isothiocyanatoabieta-8,11,13-triene(1R,4AS,10AR)-7-ISOPROPYL-1-(ISOTHIOCYANATOMETHYL)-1,4A-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENEDehydroabiethyl isothiocyanate
Show more names
Dehydroabietyl isothiocyate, tech.(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-1-(isothiocyanatoMethyl)-1,4a-diMethyl-7-(1-Methylethyl)-PhenanthrenePhenanthrene, 1,2,3,4,4a,9,10,10a-octahydro-1-(isothiocyanatomethyl)-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aR)-
Database identifiers
- CAS
115269-93-7- PubChem CID
- 7153159
- DTXSID
DTXSID60921666- ChEMBL
CHEMBL4641168- EC Number
- 673-983-2
- Nikkaji
- J2.299.635E
Properties
Computed structural properties
- XLogP
- 7.7
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 480
Physicochemical properties
- Boiling point
- 439.8 · 439.8±14.0 °C(Predicted)
- Density
- 1.07 · 1.07±0.1 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H315
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
- HazardClass
- IRRITANT-HARMFUL
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT-HARMFUL
- Hazard statements
- H319-H335-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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