(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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 81025-04-9
• EC Number: 209-566-5
• MDL Number: MFCD00150767
• Beilstein Number: 4218679
• Merck Index: 145340
• PubChem SID: 24896345; 24882113; 162227336
• PubChem CID: 3067270

CALCULATED PROPERTIES

• Acid pKa: 12.099719
• H Acceptors: 11
• H Donor: 9
• LogD (pH = 5.5): -5.5008545
• LogD (pH = 7.4): -5.500863
• Log P: -5.5008545
• Molar Refractivity: 70.8169 cm^3
• Polarizability: 29.590591 Å^3
• Polar Surface Area: 200.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 95-98 °C(lit.); 95-98°C
• Optical Rotation: [α]20/D +13.5±1°, c = 1% in H2O; [α]20/D +13°, c = 1 in H2O
• Sweetness: 0.4 × sucrose

Safety Information

• German water hazard class: 2
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~99%; ≥99.0% (HPLC); 98%
• Empirical Formula (Hill Notation): C12H24O11 · H2O

DETAILS

Sigma Aldrich - L3520

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

Biochem/physiol Actions
Sugar alcohol sweet tastant detectable by humans.

Sigma Aldrich - 61318

Biochem/physiol Actions
Sugar alcohol sweet tastant detectable by humans.