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Butanedioic acid, sulfo-, 1,4-dicyclohexyl ester, sodium salt

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Name

Butanedioic acid, sulfo-, 1,4-dicyclohexyl ester, sodium salt

EINECS 245-629-3
CAS No. 23386-52-9 Density 1.269[at 20℃]
PSA 118.18000 LogP 3.12290
Solubility 74.15g/L at 20℃ Melting Point N/A
Formula C16H25NaO7S Boiling Point 247℃[at 101 325 Pa]
Molecular Weight 384.12 Flash Point N/A
Transport Information N/A Appearance N/A
Safety 26 Risk Codes 36/38
Molecular Structure Molecular Structure of 23386-52-9 (DICYCLOHEXYL SULFOSUCCINATE SODIUM SALT) Hazard Symbols IrritantXi
Synonyms

Butanedioicacid, sulfo-, 1,4-dicyclohexyl ester, sodium salt (9CI);Succinic acid, sulfo-,1,4-dicyclohexyl ester, sodium salt (8CI);Succinic acid, sulfo-, dicyclohexylester, sodium salt (6CI);Aerosol A 196;Dicyclohexyl sodiosulfosuccinate;Gemtex 691-40;Pelex CS;Sodium dicyclohexyl sulfosuccinate;

 

Butanedioic acid, sulfo-, 1,4-dicyclohexyl ester, sodium salt Specification

The Butanedioic acid,2-sulfo-, 1,4-dicyclohexyl ester, sodium salt (1:1), with the CAS registry number 23386-52-9, is also known as 1,4-Dicyclohexyl sulfobutanedioate sodium salt. Its EINECS registry number is 245-629-3. This chemical's molecular formula is C16H25NaO7S and molecular weight is 384.42027. Its IUPAC name is called sodium 1,4-dicyclohexyloxy-1,4-dioxobutane-2-sulfonate. This chemical's classification code is Skin / Eye Irritant.

Physical properties of Butanedioic acid,2-sulfo-, 1,4-dicyclohexyl ester, sodium salt (1:1): (1)ACD/LogP: 3.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.48; (4)ACD/LogD (pH 7.4): -0.49; (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: 8; (12)Polar Surface Area: 115.35 Å2.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CCC(CC1)OC(=O)CC(C(=O)OC2CCCCC2)S(=O)(=O)[O-].[Na+]
(2)InChI: InChI=1S/C16H26O7S.Na/c17-15(22-12-7-3-1-4-8-12)11-14(24(19,20)21)16(18)23-13-9-5-2-6-10-13;/h12-14H,1-11H2,(H,19,20,21);/q;+1/p-1
(3)InChIKey: UELAIMNOXLAYRW-UHFFFAOYSA-M

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LDLo skin 5gm/kg (5000mg/kg) BEHAVIORAL: MUSCLE WEAKNESS Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 108, 1990.
rat LD50 oral 3540mg/kg (3540mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"
Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 108, 1990.

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