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| CAS No.: | 28659-81-6 |
|---|---|
| Name: | (S)-2-CHLORO-4-METHYL-N-VALERIC ACID |
| Molecular Structure: | |
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| Formula: | C6H11ClO2 |
| Molecular Weight: | 150.605 |
| Synonyms: | Pentanoicacid, 2-chloro-4-methyl-, (S)-;Valeric acid, 2-chloro-4-methyl-, (S)- (8CI);(S)-(+)-2-Chloro-4-methylpentanoic acid;L-a-Chloroisocaproic acid;(S)-2-Chloro-4-methylpentanoic acid;(S)-2-Chloro-4-methylvaleric acid; |
| Density: | 1.121 g/cm3 |
| Boiling Point: | 228 °C at 760 mmHg |
| Flash Point: | 91.7 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 37.30000 |
| LogP: | 1.72450 |
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Specification
The S-2-Chloro-4-methylvaleric acid, with the CAS registry number 28659-81-6, has the systematic name of (2S)-2-chloro-4-methylpentanoic acid. It belongs to the following product categories: Building Blocks for Liquid Crystals; Carboxylic Acids (Chiral); Chiral Building Blocks; Chiral Compounds (Building Blocks for Liquid Crystals); Functional Materials; Synthetic Organic Chemistry. And the molecular formula of the chemical is C6H11ClO2.
The characteristics of S-2-Chloro-4-methylvaleric acid are as followings: (1)ACD/LogP: 1.71; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 37.3 Å2; (11)Index of Refraction: 1.451; (12)Molar Refractivity: 36.17 cm3; (13)Molar Volume: 134.3 cm3; (14)Polarizability: 14.34×10-24cm3; (15)Surface Tension: 34.6 dyne/cm; (16)Density: 1.121 g/cm3; (17)Flash Point: 91.7 °C; (18)Enthalpy of Vaporization: 51.18 kJ/mol; (19)Boiling Point: 228 °C at 760 mmHg; (20)Vapour Pressure: 0.027 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and 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: CC(C)C[C@H](Cl)C(O)=O
(2)InChI: InChI=1/C6H11ClO2/c1-4(2)3-5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/t5-/m0/s1
(3)InChIKey: CBQBIPRPIHIKPW-YFKPBYRVBK