3-Cyano-3,5,5-trimethylcyclohexanone

HCID 99068

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Basic information

CAS: 7027-11-4
Standard SMILES: CC1(C)CC(=O)CC(C)(C#N)C1
InChIKey: JJDFVIDVSCYKDS-UHFFFAOYSA-N
Molecular formula: C10H15NO
Average molar mass: 165.23 g/mol
Monoisotopic mass: 165.1153641

Names & identifiers

Preferred name: 3-Cyano-3,5,5-trimethylcyclohexanone
IUPAC: 1,3,3-trimethyl-5-oxocyclohexane-1-carbonitrile
English name: 5-oxo-1,3,3-trimethyl-cyclohexanecarbonitril
Molecular formula: C10H15NO
Molecular weight: 165.23

Names & synonyms

Isophoronenitrile7027-11-41,3,3-trimethyl-5-oxocyclohexane-1-carbonitrile1,3,3-trimethyl-5-oxocyclohexanecarbonitrile3-Cyano-3,5,5-trimethylcyclohexanone0IBM7D6DSA3,3,5-Trimethyl-5-cyanocyclohexanoneAI3-37061Cyclohexanecarbonitrile, 1,3,3-trimethyl-5-oxo-NSC-171143J23.556CCychohexanecarbonitrile, 1,3,3-trimethyl-5-oxo-

Show more names

Nsc171143Cyclohexancarbonitril, 1,3,3-trimethyl-5-oxo-1,3,3-Trimethyl-5-oxo-1-cyclohexanecarbonitrile

Cyclohexanecarbonitrile, 5-oxo-1,3,3-trimethyl-NSC 171143EC 411-490-4RefChem:500591411-490-45-oxo-1,3,3-trimethyl-cyclohexanecarbonitril5-Oxo-1,3,3-trimethylcyclohexanecarbonitrile1,3,3-trimethyl-5-oxo-cyclohexanecarbonitrile

Database identifiers

CAS: 7027-11-4
PubChem CID: 99068
DTXSID: DTXSID8029284
UNII: 0IBM7D6DSA
EC Number: 411-490-4
Nikkaji: J23.556C

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 40.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 258

Physicochemical properties

Melting point: 66 · 66-67 °C
Boiling point: 105 · 105-110 °C(Press: 0.075 Torr)
Density: 0.98 · 0.98±0.1 g/cm3(Predicted)
vapor pressure: 0.16 Pa · 0.16Pa at 20℃
form: solid
color: Faint yellow
Water Solubility: 4.76 g/L · 4.76g/L at 20℃
Stability: Incompatible with strong oxidizing agents.
LogP: 0.96 at · 0.96 at 25℃
EWG's Food Scores: 1 · 1-2
FDA UNII: 0 IBM7D6DSA · 0IBM7D6DSA
EPA Substance Registry System: 3 · 3,3,5-Trimethyl-5-cyanocyclohexanone (7027-11-4)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 · P280-P302+P352
Hazard Codes: Xn
Risk Statements: 22 · 22-43-48/22-52/53
Safety Statements: 36 · 36/37-61
TSCA: TSCA listed
HS Code: 2914290090 · 2914290090
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P319, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Warning

H302 (91.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P319, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)