heptane-1,2,3-triol

• ChemBase ID: 138153
• Molecular Formular: C7H16O3
• Molecular Mass: 148.20014
• Monoisotopic Mass: 148.10994437
• SMILES: CCCCC(C(CO)O)O
• Canonical SMILES: CCCCC(C(CO)O)O
• InChI: InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3
• InChIKey: HXYCHJFUBNTKQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptane-1,2,3-triol
• IUPAC Traditional name: heptane-1,2,3-triol
• Synonyms: Additive Screening Solution 09/Fluka kit no 78374; 1,2,3-Heptanetriol Isomer T 1 M solution; Additive Screening Solution 08/Fluka kit no 78374; 1,2,3-Heptanetriol solution; 1,2,3-Heptanetriol Isomer H 0.5 solution; 1,2,3-Heptanetriol; 1,2,3-庚三醇

Database IDs

• CAS Number: 103404-57-5
• MDL Number: MFCD00010517
• Beilstein Number: 1737083
• PubChem SID: 162232411; 24873408; 24874021; 24885106
• PubChem CID: 124604

CALCULATED PROPERTIES

• Acid pKa: 13.340086
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.010779279
• LogD (pH = 7.4): -0.010779771
• Log P: -0.010779273
• Molar Refractivity: 38.6609 cm^3
• Polarizability: 15.51123 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-55 °C(lit.); 79-81 °C
• Density: 1.01 g/mL at 20 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 98%
• Linear Formula: CH3(CH2)3CH(OH)CH(OH)CH2OH

DETAILS

Sigma Aldrich - 51845

Other Notes
Amphiphile used for the crystallization of membrane proteins. It is added prior to crystallization to the protein solubilized by a small detergent (LDAO or octyl glucoside)1,2; Crystallization of reaction centers3,4