pentane-1,2,3,4,5-pentol

• ChemBase ID: 102123
• Molecular Formular: C5H12O5
• Molecular Mass: 152.14578
• Monoisotopic Mass: 152.06847348
• SMILES: OCC(O)C(O)C(O)CO
• Canonical SMILES: OCC(C(C(CO)O)O)O
• InChI: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2
• InChIKey: HEBKCHPVOIAQTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentane-1,2,3,4,5-pentol
• IUPAC Traditional name: 1,2,3,4,5-pentahydroxypentane
• Synonyms: Xylite; XYLITOL; Adonite; Ribito; ADONITOL; D-arabinitol; Ribitol; Adonitol; 戊五醇

Database IDs

• CAS Number: 488-81-3; 488-82-4; 87-99-0
• EC Number: 201-788-0; 207-685-7
• MDL Number: MFCD00064291
• Beilstein Number: 1720524
• Merck Index: 14168
• PubChem SID: 162089579
• PubChem CID: 827

CALCULATED PROPERTIES

• Acid pKa: 12.760078
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -3.099684
• LogD (pH = 7.4): -3.099686
• Log P: -3.099684
• Molar Refractivity: 32.4411 cm^3
• Polarizability: 13.261178 Å^3
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.
• Melting Point: 102- 104°C; 102-104°C; 95-97°C

Safety Information

• Storage Condition: 2-8°C; Room Temperature (15-30°C)
• Storage Warning: Hygroscopic
• RTECS: VJ0800000; ZF0800000
• TSCA Listed: 是

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02103299

Crystalline

MP Biomedicals - 02100252

Crystalline