(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl octadecanoate

• ChemBase ID: 129585
• Molecular Formular: C24H46O6
• Molecular Mass: 430.61844
• Monoisotopic Mass: 430.32943919
• SMILES: O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)[C@H]1OC[C@H](O)[C@H]1O
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H]([C@H]1OC[C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3/t20-,21+,23+,24+/m0/s1
• InChIKey: HVUMOYIDDBPOLL-XWVZOOPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl octadecanoate
• IUPAC Traditional name: sorbitan monostearate
• Synonyms: Sorbitan monostearate; Sorbitan monostearate; 山梨醇酐硬脂酸酯

Database IDs

• CAS Number: 1338-41-6
• EC Number: 215-664-9
• Beilstein Number: 6820761
• PubChem SID: 162223875; 24901437
• PubChem CID: 16218600
• Chemspider ID: 16736467
• FEMA ID: 3028
• Wikipedia Title: Sorbitan_monostearate

CALCULATED PROPERTIES

• Acid pKa: 12.746294
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 5.241876
• LogD (pH = 7.4): 5.241874
• Log P: 5.241876
• Molar Refractivity: 117.6869 cm^3
• Polarizability: 47.5313 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Waxy powder
• Melting Point: 54-57 °C(lit.)
• Flash Point: >113 °C; >235.4 °F

Safety Information

• RTECS: WG2933500
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Product Information

• Empirical Formula (Hill Notation): C24H46O6

DETAILS

Sigma Aldrich - W302805

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in fiber drum