CAS 873-95-0 3-Amino-5,5-dimethyl-2-cyclohexen-1-one (HCID 136680)

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Basic information

CAS: 873-95-0
Standard SMILES: CC1(C)CC(=O)C=C(N)C1
InChIKey: MTZNODTZOSBYJW-UHFFFAOYSA-N
Molecular formula: C8H13NO
Average molar mass: 139.19 g/mol
Monoisotopic mass: 139.09971404

Names & identifiers

Preferred name: 3-Amino-5,5-dimethyl-2-cyclohexen-1-one
IUPAC: 3-amino-5,5-dimethylcyclohex-2-en-1-one
English name: 3-Amino-5,5-dimethyl-2-cyclohexen-1-one
Molecular formula: C8H13NO
Molecular weight: 139.19

Names & synonyms

873-95-03-Amino-5,5-dimethyl-2-cyclohexen-1-oneRefChem:497319620-918-03-amino-5,5-dimethylcyclohex-2-enone3-amino-5,5-dimethylcyclohex-2-en-1-oneMFCD000455315,5-Dimethyl-3-aminocyclohex-2-enone2-Cyclohexenone, 3-amino-5,5-dimethyl-Oprea1_593220SCHEMBL111923HMS1788H01

Show more names

1-Amino-5,5-dimethylcyclohexene-3-one3-AMINO 5,5-DIMETHYL- CYCLOHEX-2-ENONE3-azanyl-5,5-dimethyl-cyclohex-2-en-1-one2-Cyclohexen-1-one, 3-amino-5,5-dimethyl-3-Amino-5,5-dimethyl-2-cyclohexen-1-one >

STK727367NSC-1763451-amino- 5,5-dimethylcyclohexen-3-one1-amino- 5,5-dimethyl-cyclohexen-3-oneSY0507973-Amino-5,5-dimethyl-2-cyclohexene-1-oneA1300Z57154079

Database identifiers

CAS: 873-95-0
PubChem CID: 136680
DTXSID: DTXSID70236278
ChEMBL: CHEMBL1958268
EC Number: 620-918-0
Nikkaji: J339.231G

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 43.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 191

Physicochemical properties

Melting point: 165 · 165-167
Boiling point: 216.3 · 216.3±30.0 °C(Predicted)
Density: 0.992 · 0.992±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light
pka: 5.68 · 5.68±0.40(Predicted)
form: powder to crystalline
color: White to Amber
CAS DataBase Reference: 873 · 873-95-0(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
Hazard Note

Safety & regulation

GHS classification

GHS Classification · 4 items

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)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2922.39.5000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313