Basic information
- Name:
Butanedioic acid,2-sulfo-, 1,4-bis(2-methylpropyl) ester, sodium salt (1:1)
- CAS No.:
127-39-9
- Molecular Structure:
- Formula:
- C12H22NaO7S
- Molecular Weight:
- 332.35
- Synonyms:
- Aerosol IB(6CI);Butanedioic acid, sulfo-, 1,4-bis(2-methylpropyl) ester, sodium salt(9CI);Succinic acid, sulfo-, 1,4-diisobutyl ester, sodium salt (8CI);Succinicacid, sulfo-, diisobutyl ester, S-sodium salt (7CI);Aerosol IB 45;AlphasolIB;Di-2-methylpropyl sulfosuccinate sodium salt;Diisobutyl2-sulfobutane-1,4-dioate sodium salt;Diisobutyl sodiosulfosuccinate;Diisobutyl sodium sulfosuccinate;IB 45;Isobutyl sulfosuccinic acid monosodiumsalt diester;Manoxol IB;Monawet MB 100;Monawet MB 45;Monawet MB 70;Sodium1,4-diisobutyl sulfosuccinate;Sodium diisobutyl sulfosuccinate;Sulfosuccinicacid diisobutyl ester sodium salt;
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 26-36 Details
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Specification
The Butanedioic acid,2-sulfo-, 1,4-bis(2-methylpropyl) ester, sodium salt (1:1), with CAS registry number 127-39-9, has the systematic name of sodium 1,4-bis(2-methylpropoxy)-1,4-dioxobutane-2-sulfonate. And the chemical formula of this chemical is C12H22NaO7S. What's more, its EINECS is 204-839-5.
Physical properties of Butanedioic acid,2-sulfo-, 1,4-bis(2-methylpropyl) ester, sodium salt (1:1): (1)ACD/LogP: 1.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.78; (4)ACD/LogD (pH 7.4): -1.79; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 115.35 Å2.
When you are using this chemical, please be cautious about it as the following:
The Butanedioic acid,2-sulfo-, 1,4-bis(2-methylpropyl) ester, sodium salt (1:1) irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[O-]S(=O)(=O)C(C(=O)OCC(C)C)CC(=O)OCC(C)C
(2)InChI: InChI=1/C12H22O7S.Na/c1-8(2)6-18-11(13)5-10(20(15,16)17)12(14)19-7-9(3)4;/h8-10H,5-7H2,1-4H3,(H,15,16,17);/q;+1/p-1
(3)InChIKey: NTWXWSVUSTYPJH-REWHXWOFAF
(4)Std. InChI: InChI=1S/C12H22O7S.Na/c1-8(2)6-18-11(13)5-10(20(15,16)17)12(14)19-7-9(3)4;/h8-10H,5-7H2,1-4H3,(H,15,16,17);/q;+1/p-1
(5)Std. InChIKey: NTWXWSVUSTYPJH-UHFFFAOYSA-M