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1460-57-7 molecular structure
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(1R,2R)-cyclohexane-1,2-diol

ChemBase ID: 147392
Molecular Formular: C6H12O2
Molecular Mass: 116.15828
Monoisotopic Mass: 116.08372962
SMILES and InChIs

SMILES:
C1CC[C@H]([C@@H](C1)O)O
Canonical SMILES:
O[C@@H]1CCCC[C@H]1O
InChI:
InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1
InChIKey:
PFURGBBHAOXLIO-PHDIDXHHSA-N

Cite this record

CBID:147392 http://www.chembase.cn/molecule-147392.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R)-cyclohexane-1,2-diol
IUPAC Traditional name
trans-cyclohexane-1,2-diol
Synonyms
(1R)-trans-1,2-Cyclohexanediol
(1R,2R)-trans-1,2-Cyclohexanediol
trans-Cyclohexane-1,2-diol
(±)-trans-1,2-Cyclohexanediol
trans-1,2-Cyclohexanediol
(1R)-反-1,2-环己二醇
(1R,2R)-反-1,2-环己二醇
(±)-反-1,2-环己二醇
反-1,2-环己二醇
CAS Number
1460-57-7
1072-86-2
EC Number
215-956-6
MDL Number
MFCD00066430
MFCD00063611
Beilstein Number
3193810
4780913
PubChem SID
24848511
24866401
162241580
PubChem CID
92886

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 13.909715  H Acceptors
H Donor LogD (pH = 5.5) 0.20578985 
LogD (pH = 7.4) 0.20578972  Log P 0.20578985 
Molar Refractivity 30.637 cm3 Polarizability 12.306064 Å3
Polar Surface Area 40.46 Å2

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
100-103 °C expand Show data source
101-104 °C(lit.) expand Show data source
106-109 °C expand Show data source
107-109 °C(lit.) expand Show data source
Flash Point
134 °C expand Show data source
273.2 °F expand Show data source
Optical Rotation
[α]20/D -39±1°, c = 1.6% in H2O expand Show data source
[α]20/D -39°, c = 1.6 in H2O expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥96.0% (GC) expand Show data source
≥99.0% (sum of enantiomers, GC) expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
puriss. expand Show data source
purum expand Show data source
Optical Purity
ee: 99% (HPLC) expand Show data source
enantiomeric ratio: ≥99:1 (GC) expand Show data source
Linear Formula
C6H10(OH)2 expand Show data source
Empirical Formula (Hill Notation)
C6H12O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 141712 external link
Packaging
10, 50 g in poly bottle
Sigma Aldrich - 421790 external link
Packaging
1 g in glass bottle
Sigma Aldrich - 29002 external link
Other Notes
Chiral auxiliary for conjugate addition reactions1,2; Asymmetric alkylation via chiral acetals3,4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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