Basic information
- CAS
556-48-9- Standard SMILES
OC1CCC(O)CC1- InChIKey
VKONPUDBRVKQLM-UHFFFAOYSA-N- Molecular formula
- C6H12O2
- Average molar mass
- 116.16 g/mol
- Monoisotopic mass
- 116.08372962
Overview
RN given refers to parent cpd
Names & identifiers
- Preferred name
- 1,4-Cyclohexanediol
- IUPAC
- cyclohexane-1,4-diol
- English name
- TRANS-1,4-CYCLOHEXANEDIOL
- Molecular formula
- C6H12O2
- Molecular weight
- 116.16
Names & synonyms
1,4-CYCLOHEXANEDIOL556-48-9DTXSID20871178RefChem:73176DTXCID00818849209-126-2cis-1,4-CyclohexanediolCyclohexane-1,4-dioltrans-1,4-Cyclohexanediol6995-79-5931-71-5trans-Cyclohexane-1,4-diol
Show more names
trans-Quinitoltrans-4-cyclohexanediol1,4-Cyclohexanediol,trans-Trans-1,4-cyclcohexanedioltrans-Hexahydrohydroquinonetrans-1,4-Cyclohexanediol >trans-1,4-Dihydroxycyclohexane
CIS-CYCLOHEXANE-1,4-DIOLQuinitol1,4-Cyclohexanediol, trans-1,4-Cyclohexanediol, cis-trans-1,4-Dihydroxycyclohexane(1r,4r)-cyclohexane-1,4-diol(1s,4s)-cyclohexane-1,4-diolMFCD00001448
Database identifiers
- CAS
556-48-9、6995-79-5、931-71-5- PubChem CID
- 11162
- DTXSID
DTXSID20871178- ChEMBL
CHEMBL3948618- EC Number
- 209-126-2
- Nikkaji
- J6.477G、J7.179J、J81.313C
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
- 54.9
Experimental & physicochemical properties
PolymersOther Classes -> Alcohols and Polyols, Other
Physical DescriptionLight brown powder; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 141 · 141-142 ºC
- Boiling point
- 252 · 252 ºC
- Density
- 1.156 · 1.156
- refractive index
- 1.427 · 1.4270 (estimate)
- Flash point
- 66 · 66 ºC
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 14.75 · 14.75±0.40(Predicted)
- color
- White to Almost white
- InChI
- InChI=1S/C6H12O2/c7-5-1-2-6(8)4-3-5/h5-8H,1-4H2/t5-,6-
- InChIKey
- VKONPUDBRVKQLM-IZLXSQMJSA-N
- SMILES
- [C@@H]1(O)CC[C@@H](O)CC1
- CAS DataBase Reference
- 6995 · 6995-79-5
- EPA Substance Registry System
- 1 · 1,4-Cyclohexanediol, trans- (6995-79-5)
- Symbol(GHS)
- 2 · GHS02,GHS09
- Signal word
- Danger
- Hazard statements
- 225 · H225-H411-H303
- Precautionary statements
- 210 · P210-P273-P280-P312-P370+P378-P391-P403+P235-P501
- TSCA
- TSCA listed
- HS Code
- 2906190090 · 2906190090
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (98.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P351+P338, P319, P330, P337+P317, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 60 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1,4-Cyclohexanediol
1,4-Cyclohexanediol: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS] See Cyclohexanol.
Hazard Classes and CategoriesAcute Tox. 4 (98.3%)
Safety data
- tsca
- TSCA listed
- hs_code
- 2906190090
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS09
- Hazard statements
- H225-H411-H303
- Precautionary statements
- P210-P273-P280-P312-P370+P378-P391-P403+P235-P501
Chemistry & industry
Applications
Usestrans-1,4-cyclohexanediol is used as a liquid crystal material intermediates and organic synthesis intermediates.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Related reactions
36 records
Compound notes
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