Basic information
- CAS
1072-86-2- Standard SMILES
O[C@@H]1CCCC[C@H]1O- InChIKey
PFURGBBHAOXLIO-PHDIDXHHSA-N- Molecular formula
- C6H12O2
- Average molar mass
- 116.16 g/mol
- Monoisotopic mass
- 116.08372962
Overview
Trans-cyclohexane-1,2-diol is a cyclohexane-1,2-diol with trans-configuration. It is a metabolite of cyclohexene oxide and other such compounds. It has a role as a human xenobiotic metabolite.
Names & identifiers
- Preferred name
- trans-1,2-Cyclohexanediol
- IUPAC
- trans-(1R,2R)-cyclohexane-1,2-diol
- English name
- (1R,2R)-trans-1,2-Cyclohexanediol
- Molecular formula
- C6H12O2
- Molecular weight
- 116.16
Names & synonyms
trans-1,2-Cyclohexanedioltrans-Cyclohexane-1,2-diol1460-57-7trans-1,2-Dihydroxycyclohexane1,2-Cyclohexanediol, trans-CHEBI:1693189G7G95Z1YNSC-34836NSC-150568J237.203GRefChem:9332521,2-cyclohexanediol, (trans)-
Show more names
(1R,2R)-1,2-Cyclohexanediol-(R,R)-(-)-1,2-CYCLOHEXANEDIOL(1R)-TRANS-1,2-CYCLOHEXANEDIOL[1R,2R,(-)]-1,2-Cyclohexanediol(1R,2R)-trans-1,2-Cyclohexanediol,98%(1R,2R)-TRANS-1,2-CYCLOHEXANEDIOL 98%(1R,2R)-cyclohexane-1,2-diol - [C81272](1R,2R)-(-)-TRANS-1,2-CYCLOHEXANEDIOLFLU KABRAND CH
215-956-6(1R,2R)-cyclohexane-1,2-diol1072-86-2(1R,2R)-trans-1,2-Cyclohexanediol1,2-Cyclohexanediol, (1R,2R)-rel-(1r,2r)-1,2-cyclohexanediol1,2-Cyclohexanediol, (1R,2R)-trans-1,2-cyclohexandiol
Database identifiers
- CAS
1072-86-2、1460-57-7
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 62.9
Experimental & physicochemical properties
PolymersOther Classes -> Alcohols and Polyols, Other
SpringerMaterials PropertiesBoiling point
LogP0.08
Vapor Pressure0.01 [mmHg]
Physical DescriptionWhite or cream crystalline powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 107 · 107-109 °C(lit.)
- Boiling point
- 177.22 °C · 177.22°C (rough estimate)
- Density
- 0.9958 · 0.9958 (rough estimate)
- refractive index
- 1.427 · 1.4270 (estimate)
- Flash point
- 134 °C · 134 °C
- storage temp.
- 2 · Sealed in dry,2-8°C
- pka
- 14.49 · 14.49±0.40(Predicted)
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Hazard information
Regulatory Information1,2-Cyclohexanediol, (1R,2R)-rel-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29061990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 23-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Suppliers30 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Hunan Jibang Biological Technology Co., LTD13776644403 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
南京药石科技股份有限公司025-86918202 4000255188 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
吉林中科研伸科技有限公司18143011203 · [email protected]
Shanghai Hanhong Scientific Co., Ltd.+undefined17612118332 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
南兴化工（江苏）有限公司0512-66387035 18662433356 · [email protected]
Related reactions
10 records
Compound notes
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