Home > Compound List > Compound details
26266-58-0 molecular structure
click picture or here to close

(2R)-2-hydroxy-2-[(2R,3R,4S)-3-[(9E)-octadec-9-enoyloxy]-4-[(9Z)-octadec-9-enoyloxy]oxolan-2-yl]ethyl (9Z)-octadec-9-enoate

ChemBase ID: 133340
Molecular Formular: C60H108O8
Molecular Mass: 957.49472
Monoisotopic Mass: 956.80442042
SMILES and InChIs

SMILES:
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC)O
Canonical SMILES:
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]([C@H]1OC[C@@H]([C@H]1OC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)O
InChI:
InChI=1S/C60H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-52-54(61)59-60(68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)55(53-66-59)67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54-55,59-61H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27+/t54-,55+,59-,60-/m1/s1
InChIKey:
ZBNRGEMZNWHCGA-WECPCUOASA-N

Cite this record

CBID:133340 http://www.chembase.cn/molecule-133340.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-hydroxy-2-[(2R,3R,4S)-3-[(9E)-octadec-9-enoyloxy]-4-[(9Z)-octadec-9-enoyloxy]oxolan-2-yl]ethyl (9Z)-octadec-9-enoate
IUPAC Traditional name
(2R)-2-hydroxy-2-[(2R,3R,4S)-3-[(9E)-octadec-9-enoyloxy]-4-[(9Z)-octadec-9-enoyloxy]oxolan-2-yl]ethyl (9Z)-octadec-9-enoate
Synonyms
Sorbitane trioleate
Span® 85
CAS Number
26266-58-0
EC Number
247-569-3
MDL Number
MFCD00133820
PubChem SID
162227617
24899734
PubChem CID
71308658

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S7135 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308658 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.310578  H Acceptors
H Donor LogD (pH = 5.5) 19.776493 
LogD (pH = 7.4) 19.776493  Log P 19.776493 
Molar Refractivity 286.6235 cm3 Polarizability 113.411804 Å3
Polar Surface Area 108.36 Å2 Rotatable Bonds 53 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
RTECS
WG2934550 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Description
non-ionic expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S7135 external link
Other Notes
Fatty acid composition: Oleic acid (C18:1) ≥ 60%; linoleic acid (C18:2) 3 - 12%; linolenic acid (C18:2) ≤ 3%; palmitoleic acid (C16:1) 2 - 6%; balance primarily palmitic acid (C16:0).
包装
1 L in poly bottle
250 mL in poly bottle
法律信息
Span is a registered trademark of Croda International PLC

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle