2-[(Dimethylamino)methylidene]cyclohexane-1,3-dione

HCID 359353

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Basic information

CAS: 85302-07-4
Standard SMILES: CN(C)C=C1C(=O)CCCC1=O
InChIKey: USUMAAZJCOVPIN-UHFFFAOYSA-N
Molecular formula: C9H13NO2
Average molar mass: 167.2 g/mol
Monoisotopic mass: 167.09462866

Names & identifiers

Preferred name: 2-[(Dimethylamino)methylidene]cyclohexane-1,3-dione
IUPAC: 2-(dimethylaminomethylidene)cyclohexane-1,3-dione
English name: 2-[(Dimethylamino)methylene]-1,3-cyclohexanedione
Molecular formula: C9H13NO2
Molecular weight: 167.21

Names & synonyms

2-[(Dimethylamino)methylene]-1,3-cyclohexanedione2-[(dimethylamino)methylidene]cyclohexane-1,3-dione2-((Dimethylamino)methylene)-1,3-cyclohexanedione2-((dimethylamino)methylidene)cyclohexane-1,3-dioneRefChem:449876859-351-085302-07-42-((Dimethylamino)methylene)cyclohexane-1,3-dione2-Dimethylaminomethylenecyclohexane-1,3-dione2-(dimethylaminomethylidene)cyclohexane-1,3-dioneMFCD001721182-(dimethylaminomethylene)cyclohexane-1,3-dione

Show more names

2-[(dimethylamino)methylene]-11,3-Cyclohexanedione, 2-[(dimethylamino)methylene]-2-Dimethylaminomethylenecyclohexane-1,3-dione - [D5065]

2-[(dimethylamino)methylene]cyclohexane-1,3-dione2-Dimethylaminomethylene-cyclohexane-1,3-dioneAKOS0006747492-dimethylaminomethylidenecyclohexane-1,3-dione2-(dimethylaminomethylene)-cyclohexane- 1,3-dione2-((Dimethylamino)-methylene)cyclohexane-1,3-dioneZ571077452-((dimethylamino)methylene)-cyclohexane-1,3-dione

Database identifiers

CAS: 85302-07-4
PubChem CID: 359353
DTXSID: DTXSID30326881
EC Number: 859-351-0
Nikkaji: J506.592E

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 37.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 223

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 116 °C · 116 °C(Solv: chloroform (67-66-3); ligroine (8032-32-4))
Boiling point: 274.5 · 274.5±40.0 °C(Predicted)
Density: 1.19 · 1.190±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
form: solid
pka: 3.11 · 3.11±0.20(Predicted)
InChI: 1S/C9H13NO2/c1-10(2)6-7-8(11)4-3-5-9(7)12/h6H,3-5H2,1-2H3
InChIKey: USUMAAZJCOVPIN-UHFFFAOYSA-N
SMILES: CN(C)\C=C1\C(=O)CCCC1=O
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22
WGK Germany: 3 · WGK 3
HS Code: 2922390090 · 2922390090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.