Basic information
- Name:
Triethanolamine oleate
- CAS No.:
2717-15-9
- Molecular Structure:
- Formula:
- C24H49NO5
- Molecular Weight:
- 431.65
- Deleted CAS:
- 59680-30-7 |39703-33-8
- Synonyms:
- Caswell No. 887D;9-Octadecenoic acid (9Z)-,compounds,compd. with 2,2',2''-nitrilotris[ethanol] (1:1);Belloid FR;Trietol;Ethanol, 2,2',2''-nitrilotri-, mixed with oleic acid (1:1);9-Octadecenoic acid (9Z)-, compd. with 2,2',2''-nitrilotris(ethanol) (1:1);Oleic acid, mixed with 2,2',2''-nitrilotriethanol (1:1);Oleic acid, compound with 2,2',2''-nitrilotriethanol (1:1);
- EINECS:
- 220-311-7
- Boiling Point:
- 360 °C at 760 mmHg
- Flash Point:
- 270.1 °C
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Specification
The Triethanolamine oleate, with the CAS registry number 2717-15-9, is also known as Ethanol, 2,2',2''-nitrilotri-, mixed with oleic acid (1:1). Its EINECS number is 220-311-7. This chemical's molecular formula is C24H49NO5 and molecular weight is 431.65. What's more, its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol; (Z)-octadec-9-enoic acid.
Physical properties of Triethanolamine oleate are: (1)ACD/LogP: 7.70; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.9; (4)ACD/LogD (pH 7.4): 5.11; (5)ACD/BCF (pH 5.5): 66473.28; (6)ACD/BCF (pH 7.4): 1065.97; (7)ACD/KOC (pH 5.5): 58464.4; (8)ACD/KOC (pH 7.4): 937.54; (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: 270.1 °C; (14)Enthalpy of Vaporization: 66.53 kJ/mol; (15)Boiling Point: 360 °C at 760 mmHg; (16)Vapour Pressure: 3.7E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCC=CCCCCCCCC(=O)O.C(CO)N(CCO)CCO
(2)Isomeric SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O.C(CO)N(CCO)CCO
(3)InChI: InChI=1S/C18H34O2.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-4-1-7(2-5-9)3-6-10/h9-10H,2-8,11-17H2,1H3,(H,19,20);8-10H,1-6H2/b10-9-;
(4)InChIKey: ICLYJLBTOGPLMC-KVVVOXFISA-N