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81025-04-9 molecular structure
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(2S,3R,4R,5R)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol hydrate

ChemBase ID: 133059
Molecular Formular: C12H26O12
Molecular Mass: 362.32764
Monoisotopic Mass: 362.14242627
SMILES and InChIs

SMILES:
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O.O
Canonical SMILES:
OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O.O
InChI:
InChI=1S/C12H24O11.H2O/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12;/h4-21H,1-3H2;1H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-;/m0./s1
InChIKey:
LXMBXZRLTPSWCR-XBLONOLSSA-N

Cite this record

CBID:133059 http://www.chembase.cn/molecule-133059.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4R,5R)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol hydrate
IUPAC Traditional name
lactitol hydrate
Synonyms
4-O-β-D-Galactopyranosyl-D-glucitol
D-Lactitol monohydrate
4-O-beta-D-galactopyranosyl-D-glucitol
Lactitol monohydrate
4-O-β-D-吡喃半乳糖基-D-葡糖醇
D-乳糖醇 一水合物
乳糖醇单水合物
CAS Number
81025-04-9
EC Number
209-566-5
MDL Number
MFCD00150767
Beilstein Number
4218679
Merck Index
145340
PubChem SID
24896345
162227336
24882113
PubChem CID
3067270

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3067270 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.099719  H Acceptors 11 
H Donor LogD (pH = 5.5) -5.5008545 
LogD (pH = 7.4) -5.500863  Log P -5.5008545 
Molar Refractivity 70.8169 cm3 Polarizability 29.590591 Å3
Polar Surface Area 200.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
95-98 °C(lit.) expand Show data source
95-98°C expand Show data source
Optical Rotation
[α]20/D +13.5±1°, c = 1% in H2O expand Show data source
[α]20/D +13°, c = 1 in H2O expand Show data source
Sweetness
0.4 × sucrose expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
~99% expand Show data source
≥99.0% (HPLC) expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C12H24O11 · H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - L3520 external link
Biochem/physiol Actions
人类可感知的糖醇甜味剂。
包装
1, 5 g in poly bottle
Sigma Aldrich - 368695 external link
Biochem/physiol Actions
Sugar alcohol sweet tastant detectable by humans.
Sigma Aldrich - 61318 external link
Biochem/physiol Actions
Sugar alcohol sweet tastant detectable by humans.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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