Sorbitan, isooctadecanoate supplier

Name
Sorbitan, isooctadecanoate
EINECS 276-171-2
CAS No. 71902-01-7
Density
Solubility
Melting Point
Formula C₂₃H₄₈O₈
Boiling Point 400.8 °C at 760 mmHg
Molecular Weight 430.61844
Flash Point 225.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 16-methylheptadecanoic acid; (2S,3R,4S)-pentane-1,1,2,3,4,5-hexol;Isostearic acid, sorbitan esters;
PSA
LogP

Sorbitan, isooctadecanoate Specification

This chemical is called Sorbitan, isooctadecanoate, and its systematic name is 16-methylheptadecanoic acid - (2S,3R,4S)-pentane-1,1,2,3,4,5-hexol (1:1) (non-preferred name). With the molecular formula of C₂₃H₄₈O₈, its molecular weight is 430.61844. The CAS registry number of this chemical is 71902-01-7.

Other characteristics of the chemical can be summarised as followings: (1)ACD/LogP: 8.03; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.24; (4)ACD/LogD (pH 7.4): 5.44; (5)ACD/BCF (pH 5.5): 119777.13; (6)ACD/BCF (pH 7.4): 1921.53; (7)ACD/KOC (pH 5.5): 89208.37; (8)ACD/KOC (pH 7.4): 1431.13; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 26.3 Å²; (13)Flash Point: 225.6 °C; (14)Enthalpy of Vaporization: 71.52 kJ/mol; (15)Boiling Point: 400.8 °C at 760 mmHg; (16)Vapour Pressure: 1.52E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)CCCCCCCCCCCCCCC(C)C.O[C@H]([C@@H](O)[C@H](O)C(O)O)CO
2.InChI: InChI=1/C18H36O2.C5H12O6/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;6-1-2(7)3(8)4(9)5(10)11/h17H,3-16H2,1-2H3,(H,19,20);2-11H,1H2/t;2-,3+,4-/m.0/s1
3.InChIKey: DAPHOROYFQLVHF-DAPNYWPIBJ
4.Std. InChI: InChI=1S/C18H36O2.C5H12O6/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;6-1-2(7)3(8)4(9)5(10)11/h17H,3-16H2,1-2H3,(H,19,20);2-11H,1H2/t;2-,3+,4-/m.0/s1
5.Std. InChIKey: DAPHOROYFQLVHF-DAPNYWPISA-N

Product Name

Sorbitan, isooctadecanoate

Sorbitan, isooctadecanoate Specification

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