Acetic acid, 2-(undecylthio)- supplier

Name
(UNDECYLTHIO)-ACETIC ACID
EINECS
CAS No. 116296-31-2
Article Data3
CAS DataBase
Density 0.978 g/cm³
Solubility
Melting Point 61-62 °C
Formula C₁₃H₂₆O₂S
Boiling Point 359 °C at 760 mmHg
Molecular Weight 246.414
Flash Point 170.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Aceticacid, (undecylthio)- (9CI);3-Thiatetradecanoic acid;
PSA 62.60000
LogP 4.33500

Acetic acid, 2-(undecylthio)- Specification

This chemical is called Acetic acid, 2-(undecylthio)-, and its systematic name is (undecylsulfanyl)acetic acid. With the molecular formula of C₁₃H₂₆O₂S, its molecular weight is 246.41. The CAS registry number of this chemical is 116296-31-2.

Other characteristics of the Acetic acid, 2-(undecylthio)- can be summarised as followings: (1)ACD/LogP: 5.49; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.84; (4)ACD/LogD (pH 7.4): 2.15; (5)ACD/BCF (pH 5.5): 194.54; (6)ACD/BCF (pH 7.4): 4.04; (7)ACD/KOC (pH 5.5): 513.15; (8)ACD/KOC (pH 7.4): 10.66; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 51.6 Å²; (13)Index of Refraction: 1.482; (14)Molar Refractivity: 71.83 cm³; (15)Molar Volume: 251.7 cm³; (16)Polarizability: 28.47×10^-24cm³; (17)Surface Tension: 37.2 dyne/cm; (18)Density: 0.978 g/cm³; (19)Flash Point: 170.9 °C; (20)Enthalpy of Vaporization: 66.41 kJ/mol; (21)Boiling Point: 359 °C at 760 mmHg; (22)Vapour Pressure: 3.98E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)CSCCCCCCCCCCC
2.InChI: InChI=1/C13H26O2S/c1-2-3-4-5-6-7-8-9-10-11-16-12-13(14)15/h2-12H2,1H3,(H,14,15)
3.InChIKey: CZSSKBQAJULWPY-UHFFFAOYAY

Product Name

(UNDECYLTHIO)-ACETIC ACID

Acetic acid, 2-(undecylthio)- Specification

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