[(2S,3S,4R,5R)-5-[(acetyloxy)methyl]-2-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-tris[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate

• ChemBase ID: 138097
• Molecular Formular: C40H62O19
• Molecular Mass: 846.90888
• Monoisotopic Mass: 846.38852976
• SMILES: CC(C)C(=O)OC[C@@]1([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@H](O[C@]2(COC(=O)C(C)C)O[C@@H]([C@H]([C@@H]2OC(=O)C(C)C)OC(=O)C(C)C)COC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C
• InChI: InChI=1S/C40H62O19/c1-18(2)33(43)51-17-40(32(57-38(48)23(11)12)29(54-35(45)20(5)6)27(58-40)16-50-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3/t26-,27-,28-,29-,30+,31-,32+,39-,40+/m1/s1
• InChIKey: ZNEBZIJCDDCNRC-SWTLDUCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,3S,4R,5R)-5-[(acetyloxy)methyl]-2-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-tris[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate
• IUPAC Traditional name: [(2S,3S,4R,5R)-5-[(acetyloxy)methyl]-2-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-tris[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate
• Synonyms: Sucrose diacetate hexaisobutyrate; SAIB-SG-ET-10; Sucrose acetate isobutyrate solution; SAIB; Sucrose acetate isobutyrate; 蔗糖乙酸异丁酸酯 溶液; 乙酸异丁酸蔗糖酯

Database IDs

• CAS Number: 126-13-6
• EC Number: 204-771-6
• MDL Number: MFCD00041859
• PubChem SID: 162232355; 24874317; 24902076; 24874475; 24874316
• PubChem CID: 2735139

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• H Acceptors: 11
• H Donor: 0
• LogD (pH = 5.5): 6.461301
• LogD (pH = 7.4): 6.461301
• Log P: 6.461301
• Molar Refractivity: 197.1945 cm^3
• Polarizability: 81.56743 Å^3
• Polar Surface Area: 238.09 Å^2
• Rotatable Bonds: 27

PROPERTIES

Physical Property

• Melting Point: -7 °C(lit.); -83 °C
• Boiling Point: 105 °C; 288 °C; 288 °C(lit.); 78 °C
• Flash Point: 15 °C; 21 °C; 59 °F; 69.8 °F
• Density: 1.1 g/mL at 25 °C; 1.11 g/mL at 25 °C; 1.146 g/mL at 25 °C; 1.146 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.446; n20/D 1.457(lit.)
• Vapor Pressure: 40 mmHg ( 20 °C)
• Optical Rotation: [α]20/D +49°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1170; 1173
• German water hazard class: 1; 3; nwg
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 10; 11; 11-52/53
• Safety Statements: 16; 16-61
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H319
• GHS Precautionary statements: P210; P210-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves
• RID/ADR: UN 1170 3/PG 2; UN 1173 3/PG 2
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.833)

Product Information

• Concentration: 90 wt. % in denatured ethanol; 90 wt. % in ethanol; 90 wt. % in ethyl acetate
• Grade: FG; Kosher
• Empirical Formula (Hill Notation): C40H62O19

DETAILS

Sigma Aldrich - 525286

Packaging
20 L in poly drum
250 mL in glass bottle
4 L in glass bottle

Sigma Aldrich - 525294

Packaging
4 L in glass bottle

Sigma Aldrich - W518107

Packaging
1 kg in poly bottle
1 sample in glass bottle

Sigma Aldrich - W518018

Packaging
1 sample in glass bottle
10 kg in poly drum

Sigma Aldrich - 525162

Packaging
250 mL in poly bottle
4 L in poly bottle