(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

• ChemBase ID: 109619
• Molecular Formular: C6H12O7
• Molecular Mass: 196.15528
• Monoisotopic Mass: 196.05830272
• SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O
• InChI: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1
• InChIKey: RGHNJXZEOKUKBD-SQOUGZDYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
• IUPAC Traditional name: gluconic acid; gluconate
• Synonyms: 2,3,4,5,6-Pentahydroxycaproic acid; D-Gluconic acid solution; GLUCONIC ACID, 50% SOLUTION; D-Gluconic acid; Dextronic acid; Gluconic acid; 2,3,4,5,6-五羟基己酸; 葡萄糖酸 溶液; D-葡萄糖酸

Database IDs

• CAS Number: 526-95-4
• EC Number: 208-401-4
• MDL Number: MFCD00004240
• Beilstein Number: 1726055
• Merck Index: 144456
• PubChem SID: 162095158; 24895079
• PubChem CID: 10690
• CHEBI ID: 33198
• CHEMBL: 464345
• Chemspider ID: 10240
• Wikipedia Title: Gluconic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.3882055
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -5.5085926
• LogD (pH = 7.4): -6.8156137
• Log P: -3.4097443
• Molar Refractivity: 38.271 cm^3
• Polarizability: 15.82152 Å^3
• Polar Surface Area: 138.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Good in water
• Apperance: Colorless crystals
• Melting Point: 131°C
• Density: 1.234; 1.234 g/mL at 25 °C
• Refractive Index: 1.4180; n20/D 1.4161
• Optical Rotation: [α]20/D +12.5°, neat; +10 (neat)
• pKa: 3.86

Safety Information

• RTECS: LZ5057100
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 3265; UN3265
• German water hazard class: nwg
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34; 35; 36/38
• Safety Statements: 26; 26-36/37/39-45; 26-36/37/39-45-60; R
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H314; H315-H319
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310; P305 + P351 + P338
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3

Product Information

• Purity: 50% aq. soln.
• Concentration: 49-53 wt. % in H2O; 50% in H2O
• Grade: SAJ first grade
• Empirical Formula (Hill Notation): C6H12O7

DETAILS

MP Biomedicals - 05211889

MP Biomedicals Rare Chemical collection

Sigma Aldrich - G1951

Packaging
1, 4 kg in poly bottle
25 g in poly bottle