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126-13-6 molecular structure
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[(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 and InChIs

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

Cite this record

CBID:138097 http://www.chembase.cn/molecule-138097.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
126-13-6
EC Number
204-771-6
MDL Number
MFCD00041859
PubChem SID
24902076
24874475
24874316
162232355
24874317
PubChem CID
2735139

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735139 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five false  H Acceptors 11 
H Donor LogD (pH = 5.5) 6.461301 
LogD (pH = 7.4) 6.461301  Log P 6.461301 
Molar Refractivity 197.1945 cm3 Polarizability 81.56743 Å3
Polar Surface Area 238.09 Å2 Rotatable Bonds 27 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-7 °C(lit.) expand Show data source
-83 °C expand Show data source
Boiling Point
105 °C expand Show data source
288 °C expand Show data source
288 °C(lit.) expand Show data source
78 °C expand Show data source
Flash Point
15 °C expand Show data source
21 °C expand Show data source
59 °F expand Show data source
69.8 °F expand Show data source
Density
1.1 g/mL at 25 °C expand Show data source
1.11 g/mL at 25 °C expand Show data source
1.146 g/mL at 25 °C expand Show data source
1.146 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.446 expand Show data source
n20/D 1.457(lit.) expand Show data source
Vapor Pressure
40 mmHg ( 20 °C) expand Show data source
Optical Rotation
[α]20/D +49°, c = 1 in chloroform expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
1170 expand Show data source
1173 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
3 expand Show data source
nwg expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
10 expand Show data source
11 expand Show data source
11-52/53 expand Show data source
Safety Statements
16 expand Show data source
16-61 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225 expand Show data source
H225-H319 expand Show data source
GHS Precautionary statements
P210 expand Show data source
P210-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Eyeshields, Gloves expand Show data source
RID/ADR
UN 1170 3/PG 2 expand Show data source
UN 1173 3/PG 2 expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FDA 21 CFR (172.833) expand Show data source
Concentration
90 wt. % in denatured ethanol expand Show data source
90 wt. % in ethanol expand Show data source
90 wt. % in ethyl acetate expand Show data source
Grade
FG expand Show data source
Kosher expand Show data source
Empirical Formula (Hill Notation)
C40H62O19 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 525286 external link
Packaging
20 L in poly drum
250 mL in glass bottle
4 L in glass bottle
Sigma Aldrich - 525294 external link
Packaging
4 L in glass bottle
Sigma Aldrich - W518107 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
Sigma Aldrich - W518018 external link
Packaging
1 sample in glass bottle
10 kg in poly drum
Sigma Aldrich - 525162 external link
Packaging
250 mL in poly bottle
4 L in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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