(2H12)Cyclohexanol
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Basic information
- CAS
66522-78-9- Standard SMILES
[2H]OC1([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]- InChIKey
HPXRVTGHNJAIIH-BFHGLDALSA-N- Molecular formula
- C6H12O
- Average molar mass
- 112.23 g/mol
- Monoisotopic mass
- 112.16413595
Names & identifiers
- Preferred name
- (2H12)Cyclohexanol
- IUPAC
- 1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-deuteriooxycyclohexane
- English name
- CYCLOHEXANOL-D12
- Molecular formula
- C6H12O
- Molecular weight
- 100.16
Names & synonyms
66522-78-9(2H12)CyclohexanolEINECS 266-389-6DTXSID90216719[2H12]cyclohexanolRefChem:396714DTXCID70139210CYCLOHEXAN-1,2,2,3,3,4,4,5,5,6,6-D11-OL-D266-389-6Cyclohexanol-d12Cyclohexanol-d111-Cyclohexanol-d12
Show more names
cyclohexyl alcohol-d12Cyclohexanol (D??, 98%)(2H11)Cyclohexane-1-(2H)ol(2H11)Cyclohexyl(2H) alcoholCYCLOHEXANOL-D12, 98+ ATOM % DCyclohexanol-D12 99.5 Atom % DCyclohexanol-d12,for NMR,98+ atom % D
1,1,2,2,3,3,4,4,5,5,6-undecadeuterio-6-deuteriooxycyclohexaneMFCD00064167Cyclohexan-1,2,2,3,3,4,4,5,5,6,6-d11-ol; Cyclohexan-d11-olSCHEMBL1331031HY-Y1217SHPXRVTGHNJAIIH-BFHGLDALSA-N1-[(?H)oxy](?H??)cyclohexaneCyclohexanol-d12, 98 atom % D
Database identifiers
- CAS
66522-78-9- PubChem CID
- 2723969
- DTXSID
DTXSID90216719- EC Number
- 266-389-6
- Nikkaji
- J310.109F
Properties
Computed structural propertiesFilling in
- XLogP
- 1.2
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 46.1
Physicochemical properties
- Melting point
- 20 · 20-22 °C (lit.)
- Boiling point
- 160 · 160-161 °C (lit.)
- Density
- 1.059 g/mL · 1.059 g/mL at 25 °C
- vapor pressure
- 1 mm · 1 mm Hg ( 21 °C)
- refractive index
- 20 · n20/D 1.4608(lit.)
- Flash point
- 154 °F · 154 °F
- storage temp.
- 4 °C · 4°C
- solubility
- Chloroform (Sparingly), Ethyl Acetate (Slightly)
- form
- Oil
- color
- Colourless
- explosive limit
- 12.25 % · 12.25%
- InChI
- 1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2/i1D2,2D2,3D2,4D2,5D2,6D,7D
- InChIKey
- HPXRVTGHNJAIIH-BFHGLDALSA-N
- SMILES
- [2H]OC1([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
- CAS DataBase Reference
- 66522 · 66522-78-9
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- hs_code
- 28459010
- risk_code
- 20/22-37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36/37-24/25
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H302+H332-H315-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Autoignition Temperature
- 572 °F
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P304+P340+P312
Chemistry & industry
Applications
UsesCyclohexanol-d12 is the deuterated analog of cyclohexane, general organic chemical solvent. It is also used as a precursor to the synthesis of nylon.
UsesCyclohexanol-d12 (CAS# 66522-78-9) is a useful isotopically labeled research compound.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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