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CAS No.: | 14590-53-5 |
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Name: | (S)-(+)-2,2-DIMETHYLCYCLOPROPANE CARBOXYLIC ACID |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C6H10O2 |
Molecular Weight: | 114.144 |
Synonyms: | Cyclopropanecarboxylic acid, 2,2-dimethyl-,(S)-;(+)-2,2-Dimethylcyclopropanecarboxylic acid;(S)-2,2-Dimethylcyclopropanecarboxylic acid;Cyclopropanecarboxylicacid, 2,2-dimethyl-, (+)- (8CI); |
Density: | 1.099 g/cm3 |
Boiling Point: | 184.205 °C at 760 mmHg |
Flash Point: | 83.357 °C |
PSA: | 37.30000 |
LogP: | 1.11710 |
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The systematic name of this chemical is (1S)-2,2-dimethylcyclopropanecarboxylic acid. With the CAS registry number 14590-53-5, it is also named as cyclopropanecarboxylic acid, 2,2-dimethyl-, (1S)-. The product's categories are Carboxylic Acids (Chiral); Chiral Building Blocks; Cyclopropanes; Simple 3-Membered Ring Compounds; Synthetic Organic Chemistry. In addition, the formula is C6H10O2 and the molecular weight is 114.14.
The other characteristics of (S)-(+)-2,2-Dimethylcyclopropanecarboxylic acid can be summarized as: (1)ACD/LogP: 0.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 46; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.475; (14)Molar Refractivity: 29.264 cm3; (15)Molar Volume: 103.903 cm3; (16)Polarizability: 11.601×10-24 cm3; (17)Surface Tension: 37.488 dyne/cm; (18)Density: 1.099 g/cm3; (19)Flash Point: 83.357 °C; (20)Enthalpy of Vaporization: 46.352 kJ/mol; (21)Boiling Point: 184.205 °C at 760 mmHg; (22)Vapour Pressure: 0.339 mmHg at 25°C.
Uses of (S)-(+)-2,2-Dimethylcyclopropanecarboxylic acid: It can react with N-trifluoroacetoxysuccinimide to get (+)-N-{[(2,2-dimethylcyclopropyl)carbonyl]oxy}succinimide. This reaction needs reagent pyridine at ambient temperature. The reaction time is 1.5 hours. The yield is 93%.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)[C@H]1CC1(C)C
2. InChI:InChI=1/C6H10O2/c1-6(2)3-4(6)5(7)8/h4H,3H2,1-2H3,(H,7,8)/t4-/m1/s1
3. InChIKey:BFNMOMYTTGHNGJ-SCSAIBSYBR