Home > Compound List > Compound details
154-58-5 molecular structure
click picture or here to close

2-(hydroxymethyl)oxane-3,4,5-triol

ChemBase ID: 132557
Molecular Formular: C6H12O5
Molecular Mass: 164.15648
Monoisotopic Mass: 164.06847348
SMILES and InChIs

SMILES:
C1C(C(C(C(O1)CO)O)O)O
Canonical SMILES:
OCC1OCC(C(C1O)O)O
InChI:
InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2
InChIKey:
MPCAJMNYNOGXPB-UHFFFAOYSA-N

Cite this record

CBID:132557 http://www.chembase.cn/molecule-132557.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Traditional name
2-(hydroxymethyl)oxane-3,4,5-triol
Synonyms
1,5-Anhydro-D-glucitol
1,5-Anhydro-D-sorbitol
CAS Number
154-58-5
EC Number
205-829-3
MDL Number
MFCD00067386
PubChem SID
162226834
24891181
PubChem CID
219984

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A7165 external link Add to cart Please log in.
Data Source Data ID
PubChem 219984 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.66417  H Acceptors
H Donor LogD (pH = 5.5) -2.5683153 
LogD (pH = 7.4) -2.5683177  Log P -2.5683153 
Molar Refractivity 34.8935 cm3 Polarizability 14.43744 Å3
Polar Surface Area 90.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Apperance
crystalline 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

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A7165 external link
Application
1,5-Anhydro-D-sorbitol, a cyclic polyol, is a metabolic product of 1,5 anhydro-D-fructose. 1,5-Anhydro-D-sorbitol is used as a reference in analytical procedures that assess the metabolism of 1,5 anhydro-D-fructose, a food supplement with potential benefits as an antioxidant, antimicrobial, and antidiabetic agent.

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