1,1-Diethoxycyclohexane
Basic information
- CAS
1670-47-9- Standard SMILES
CCOC1(OCC)CCCCC1- InChIKey
MWUDABUKTZAZCX-UHFFFAOYSA-N- Molecular formula
- C10H20O2
- Average molar mass
- 172.26 g/mol
- Monoisotopic mass
- 172.14632988
Overview
structure in first source
Names & identifiers
- Preferred name
- 1,1-Diethoxycyclohexane
- IUPAC
- 1,1-diethoxycyclohexane
- English name
- Cyclohexanone diethyl acetal
- Molecular formula
- C10H20O2
- Molecular weight
- 172.26
Names & synonyms
1,1-Diethoxycyclohexane1670-47-9Cyclohexanone diethyl ketalCYCLOHEXANONE DIETHYL ACETALCyclohexane, 1,1-diethoxy-84QSY8U161DTXSID6061868FEMA NO. 4516RefChem:580704DTXCID7035359216-798-0MFCD00037723
Show more names
RHUMACETALAKOS 611,1-diethoxyclohexane1,1-diethoxy-cyclohexan1,1-DIETHOXYCYCLOHEXANONE1,1-Diethoxycyclohexane,98%
UNII-84QSY8U161diethoxycyclohexaneEINECS 216-798-0cyclohexanone diethylketal1,1-diethoxy cyclohexane1,1-diethoxy-cyclohexaneCyclohexanone, diethyl acetalSCHEMBL199605
Database identifiers
- CAS
1670-47-9- PubChem CID
- 74279
- DTXSID
DTXSID6061868- ChEMBL
CHEMBL5285731- UNII
- 84QSY8U161
- EC Number
- 216-798-0
- Nikkaji
- J147.408A
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 109
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Cyclohexanone diethyl ketal) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.911-0.921 (20 °C)
Solubility
Practically insoluble or insoluble in water
Soluble (in ethanol)
Boiling Point102-103 °C (45 mm Hg)
Refractive Index1.432-1.442
Physical DescriptionColourless to pale yellow clear liquid; Fruity, liquor, rum, tobacco, woody aroma
Physicochemical properties
- Boiling point
- 76 · 76-78 °C20 mm Hg(lit.)
- Density
- 0.908 g/mL · 0.908 g/mL at 25 °C(lit.)
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
This chemical does not meet GHS hazard criteria for 7.6% (110 of 1454) of reports.
H412 (88.5%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1454 reports by companies from 8 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Cyclohexane, 1,1-diethoxy-
Cyclohexane, 1,1-diethoxy-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Cyclohexane, 1,1-diethoxy-: Environment tier I assessment
Hazard Classes and CategoriesAquatic Chronic 3 (88.5%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 1993 3/PG 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- 3
Chemistry & industry
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationCyclohexane, 1,1-diethoxy-: ACTIVE
Applications
UsesCyclohexanone diethyl ketal may be used in the preparation of 1-ethoxycyclohexene.
General DescriptionCyclohexanone diethyl ketal (1,1-Diethoxycyclohexane) reacts with 1,3,2-benzodioxaborole [catecholborane (CB)] to form the corresponding ether. It undergoes thermal elimination reaction in gas-phase to yield 1-ethoxycyclohexene and ethanol.
Upstream & downstream products
Downstream products
Related reactions
6 records
Compound notes
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