Home > Compound List > Compound details
551-72-4 molecular structure
click picture or here to close

(1R,2R,3R,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol

ChemBase ID: 127997
Molecular Formular: C6H12O6
Molecular Mass: 180.15588
Monoisotopic Mass: 180.0633881
SMILES and InChIs

SMILES:
O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O
Canonical SMILES:
O[C@@H]1[C@H](O)[C@@H](O)[C@H]([C@@H]([C@H]1O)O)O
InChI:
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m1/s1
InChIKey:
CDAISMWEOUEBRE-SHFUYGGZSA-N

Cite this record

CBID:127997 http://www.chembase.cn/molecule-127997.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,3R,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol
IUPAC Traditional name
L-chiro-inositol
Synonyms
L-(-)-chiro-Inositol
L-chiro-Inositol
L-(-)-手性肌醇
CAS Number
551-72-4
EC Number
209-000-7
MDL Number
MFCD00799556
PubChem SID
24870461
162222313
PubChem CID
892
CHEBI ID
27374
Chemspider ID
10199754
Wikipedia Title
L-chiro-Inositol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
468053 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.285498  H Acceptors
H Donor LogD (pH = 5.5) -3.7820098 
LogD (pH = 7.4) -3.7820153  Log P -3.7820096 
Molar Refractivity 35.775 cm3 Polarizability 15.092376 Å3
Polar Surface Area 121.38 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
230 °C (dec.)(lit.) expand Show data source
Optical Rotation
[α]20/D -60°, c = 1.3 in H2O expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
Optical Purity
ee: 99% (GLC) expand Show data source
Empirical Formula (Hill Notation)
C6H12O6 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 468053 external link
Packaging
1 g in glass bottle
100 mg in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle