CAS 69947-09-7 1,4-Dioxaspiro[4.5]decane-8-carbonitrile (HCID 11116433)

Substructure search Find similar structures

Basic information

CAS: 69947-09-7
Standard SMILES: N#CC1CCC2(CC1)OCCO2
InChIKey: WZWQNWWFCHNJON-UHFFFAOYSA-N
Molecular formula: C9H13NO2
Average molar mass: 167.2 g/mol
Monoisotopic mass: 167.09462866

Names & identifiers

Preferred name: 1,4-Dioxaspiro[4.5]decane-8-carbonitrile
IUPAC: 1,4-dioxaspiro[4.5]decane-8-carbonitrile
English name: 4-CYANOCYCLOHEXANONE CYCLIC ETHYLENE ACETAL
Molecular formula: C9H13NO2
Molecular weight: 167.21

Names & synonyms

1,4-dioxaspiro[4.5]decane-8-carbonitrile69947-09-71,4-Dioxaspiro(4.5)Decane-8-CarbonitrileDTXSID30455721RefChem:220785DTXCID20406540830-024-44-Cyanocyclohexanone Ethylene Acetal4-CYANOCYCLOHEXANONE CYCLIC ETHYLENE ACETALMFCD090378798-Cyano-1,4-dioxaspiro[4.5]decane4-CYANOCYCLOHEXANONECYCLICETHYLENEACETAL

Show more names

1057371,4-Dioxaspiro[4.5]decan-8-carbonitrile1,4- dioxane [4.5] decan -8- carbonitrile1,4-Dioxaspiro[4.5]Decane-8-Carbonitrile(WXC03407)1,4-Dioxaspiro[4.5]decane-8-carbonitrile (9CI, ACI)

AKOS015919976SY0064111,4-dioxaspiro[4,5]decane-8-carbonitrile1,4-Dioxa-spiro[4,5]decane-8-carbonitrileBCP258051,4-Dioxa-spiro[4.5]decane-8-carbonitrileSCHEMBL439945WZWQNWWFCHNJON-UHFFFAOYSA-N

Database identifiers

CAS: 69947-09-7
PubChem CID: 11116433
DTXSID: DTXSID30455721

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 42.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 202

Physicochemical properties

Boiling point: 308 ℃ · 308℃
Density: 1.13 · 1.13
Flash point: 128 ℃ · 128℃
storage temp.: 2 · 2-8°C
Appearance: Off-white to light yellow Solid
InChI: InChI=1S/C9H13NO2/c10-7-8-1-3-9(4-2-8)11-5-6-12-9/h8H,1-6H2
InChIKey: WZWQNWWFCHNJON-UHFFFAOYSA-N
SMILES: O1C2(CCC(C#N)CC2)OCC1
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H311-H331
Precautionary statements: 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501
RIDADR: 3276 · UN3276
HazardClass: 6.1 · 6.1
HS Code: 2932990090 · 2932990090
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)

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, P317, P319, P321, P330, 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 CategoriesAcute Tox. 4 (100%)

Safety data

ridadr: UN3276
hs_code: 2932990090
Signal word: Danger
Symbol(GHS): GHS06
hazard_class: 6.1
Hazard statements: H301-H311-H331
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501

Chemistry & industry

Applications · 1 item

Uses4-Cyanocyclohexanone Cyclic Ethylene Acetal is used to prepare 1,2-dihydroquinolin-2-one and 1,2-dihydroquinoxalin-2-one derivatives as antibacterial agents. It is also used in the synthesis of heterocyclic sulfonamides as oral GlyT1 inhibitors.