1,1-Dimethoxycyclohexane
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Basic information
- CAS
933-40-4- Standard SMILES
COC1(OC)CCCCC1- InChIKey
XPIJMQVLTXAGME-UHFFFAOYSA-N- Molecular formula
- C8H16O2
- Average molar mass
- 144.21 g/mol
- Monoisotopic mass
- 144.11502975
Names & identifiers
- Preferred name
- 1,1-Dimethoxycyclohexane
- IUPAC
- 1,1-dimethoxycyclohexane
- English name
- 1,1-Dimethoxycyclohexane
- Molecular formula
- C8H16O2
- Molecular weight
- 144.21
Names & synonyms
1,1-DIMETHOXYCYCLOHEXANECyclohexanone dimethyl ketalCyclohexane, 1,1-dimethoxy-Cyclohexanone, dimethyl acetalDTXSID00239373RefChem:71090DTXCID20161864629-653-5InChI=1/C8H16O2/c1-9-8(10-2)6-4-3-5-7-8/h3-7H2,1-2HXPIJMQVLTXAGME-UHFFFAOYSA-N933-40-4Cyclohexanone Dimethylketal
Show more names
1,1-Dimethoxycyclohexane >CYCLOHEXANONE DIMETHYL KETAL
dimethoxycyclohexane1,1-dimethoxy-cyclohexaneMFCD00043714cyclohexanone dimethyl acetaltimtec-bb sbb0084031,1 - Dimethoxycyclohexanecyclohexanone dimethyl ketal 99%cyclohexanone-dimethylacetal
Database identifiers
- CAS
933-40-4- PubChem CID
- 13616
- DTXSID
DTXSID00239373- EC Number
- 629-653-5
- Nikkaji
- J119.632D
Properties
Computed structural propertiesFilling in
- XLogP
- 1.7
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 89.4
Physicochemical properties
- Boiling point
- 83 °C/50 · 83 °C/50 mmHg (lit.)
- Density
- 0.948 g/mL · 0.948 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.439(lit.)
- Flash point
- 50 °C · 50°C
- storage temp.
- 2 · Storage temp. 2-8°C
- solubility
- Chloroform (Soluble), Ethyl Acetate (Slightly)
- form
- clear liquid
- color
- Colorless to Yellow
- InChI
- InChI=1S/C8H16O2/c1-9-8(10-2)6-4-3-5-7-8/h3-7H2,1-2H3
- InChIKey
- XPIJMQVLTXAGME-UHFFFAOYSA-N
- SMILES
- C1(OC)(OC)CCCCC1
- CAS DataBase Reference
- 933 · 933-40-4(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02
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
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- 3271
- hs_code
- 2911.00.5000
- risk_code
- 10-18
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 16-51
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226
- Hazard Classifications
- Flam. Liq. 3
- Precautionary statements
- P210-P233-P240-P241-P242-P243
Chemistry & industry
Applications
Uses1,1-Dimethoxycyclohexane is a useful research chemical used in the preparation of N-substituted valiolamine derivatives as potential oral antidiabetic agents.
General DescriptionCyclohexanone dimethyl ketal reacts with trimethylsilane in the presence of trimethylsilyl triflate to form the corresponding ether. It can also undergo allylation and propargylation in the presence of indium to form the corresponding homoallylic or homopropargylic alcohol, respectively.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
9 records
Compound notes
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