Basic information
- Name:
Undecanoic acid,11-mercapto-
- CAS No.:
71310-21-9
- Molecular Structure:
- Formula:
- C11H22O2S
- Molecular Weight:
- 218.36
- Synonyms:
- 11-Mercaptoundecanoicacid;w-Mercaptoundecanoic acid;11-sulfanylundecanoic acid;11-mercaptoundecanoic acid;Undecanoic acid, 11-mercapto-;
- Density:
- 0.998 g/cm3
- Boiling Point:
- 352.209 °C at 760 mmHg
- Flash Point:
- 166.81 °C
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 26 Details
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Specification
The Undecanoic acid,11-mercapto-, with the CAS registry number 71310-21-9, has the systematic name of 11-sulfanylundecanoic acid. It belongs to the following product categories: Thiols/Mercaptans; Thiols Organic Building Blocks; Self Assembly & Contact Printing; Self-Assembly Materials; Sulfur Compounds; Thiols. And the molecular formula of the chemical is C11H22O2S.
The characteristics of Undecanoic acid,11-mercapto- are as followings: (1)ACD/LogP: 3.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.182; (4)ACD/LogD (pH 7.4): 1.387; (5)ACD/BCF (pH 5.5): 99.424; (6)ACD/BCF (pH 7.4): 1.594; (7)ACD/KOC (pH 5.5): 555.963; (8)ACD/KOC (pH 7.4): 8.911; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 76.1 Å2; (13)Index of Refraction: 1.483; (14)Molar Refractivity: 62.471 cm3; (15)Molar Volume: 218.783 cm3; (16)Polarizability: 24.766×10-24cm3; (17)Surface Tension: 38.066 dyne/cm; (18)Density: 0.998 g/cm3; (19)Flash Point: 166.81 °C; (20)Enthalpy of Vaporization: 65.591 kJ/mol; (21)Boiling Point: 352.209 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Uses of Undecanoic acid,11-mercapto-: It can react with acetylamino-methanol to produce 11-(acetylamino-methylsulfanyl)-undecanoic acid. This reaction will need reagent trifluoroacetic acid. The reaction time is 0.5 hours with ambient temperature, and the yield is about 72%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C(CCCCCS)CCCCC(=O)O
(2)InChI: InChI=1/C11H22O2S/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H,12,13)
(3)InChIKey: GWOLZNVIRIHJHB-UHFFFAOYAQ