decane-1,10-diol

• ChemBase ID: 109106
• Molecular Formular: C10H22O2
• Molecular Mass: 174.28048
• Monoisotopic Mass: 174.16197994
• SMILES: OCCCCCCCCCCO
• Canonical SMILES: OCCCCCCCCCCO
• InChI: InChI=1S/C10H22O2/c11-9-7-5-3-1-2-4-6-8-10-12/h11-12H,1-10H2
• InChIKey: FOTKYAAJKYLFFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decane-1,10-diol
• IUPAC Traditional name: 1,10-decanediol
• Synonyms: DECAMETHYLENE GLYCOL; Decamethylene glycol; 1,10-Decanediol; 1,10-Decanediol; 1,10-Dihydroxydecane; 十次甲基二醇; 1,10-癸二醇

Database IDs

• CAS Number: 112-47-0
• EC Number: 203-975-2
• MDL Number: MFCD00004749
• Beilstein Number: 1698975
• Merck Index: 142849
• PubChem SID: 24893376; 24858455; 162094810
• PubChem CID: 37153

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0360553
• LogD (pH = 7.4): 2.0360553
• Log P: 2.0360553
• Molar Refractivity: 51.6696 cm^3
• Polarizability: 20.385025 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-73 °C; 71-74°C; 74°C
• Boiling Point: 192°C; 297°C
• Flash Point: 152 °C; 152°C(306°F); 305.6 °F
• Density: 1.080

Safety Information

• RTECS: HD8433713
• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: HO(CH2)10OH

DETAILS

MP Biomedicals - 05209877

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D1203

Packaging
100, 500 g in poly bottle