CAS No.4441-63-8,4-CYCLOHEXYLBUTYRIC ACID Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	4441-63-8
Name:	4-CYCLOHEXYLBUTYRIC ACID
Article Data:	20

Formula:	C₁₀H₁₈O₂
Molecular Weight:	170.252
Synonyms:	Cyclohexanebutyricacid (6CI,7CI,8CI);4-Cyclohexylbutanoic acid;4-Cyclohexylbutyric acid;NSC2158;NSC 406925;
EINECS:	224-665-3
Density:	0.991 g/cm³
Melting Point:	30-32 °C(lit.)
Boiling Point:	283.3 °C at 760 mmHg
Flash Point:	138.9 °C
Appearance:	white semi-transparent crystalline solid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	37.30000
LogP:	2.82160

Raw Materials

108-94-1

64-19-7

626-62-0

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Specification

The IUPAC name of this chemical is 4-cyclohexylbutanoic acid. With the CAS registry number 4441-63-8, it is also named as 4-Cyclohexylbutyric acid. In addition, the formula is C₁₀H₁₈O₂ and the molecular weight is 170.25. This chemical is white semi-transparent crystalline solid.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.62; (4)ACD/LogD (pH 7.4): 0.83; (5)ACD/BCF (pH 5.5): 38.33; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 290.36; (8)ACD/KOC (pH 7.4): 4.72; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.469; (14)Molar Refractivity: 47.82 cm³; (15)Molar Volume: 171.6 cm³; (16)Surface Tension: 37.8 dyne/cm; (17)Enthalpy of Vaporization: 57.46 kJ/mol; (18)Vapour Pressure: 0.000831 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Exact Mass: 170.13068; (21)MonoIsotopic Mass: 170.13068; (22)Topological Polar Surface Area: 37.3; (23)Heavy Atom Count: 12; (24)Complexity: 137.

Preparation of Cyclohexanebutyric acid: It can be obtained by 4-cyclohexyl-butyric acid 2,2,2-trichloro-ethyl ester. This reaction needs reagents NaBH₄, Te and solvent dimethylformamide at ambient temperature. The yield is 94%.

Uses of Cyclohexanebutyric acid: It can react with benzophenone hydrazone to get 4-cyclohexyl-butyric acid benzhydryl ester. This reaction needs reagent oxone/wet alumina, iodine and solvent CH₂Cl₂ at temperature of 0 °C. The reaction time is 10.5 hours. The yield is 75%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)CCCC1CCCCC1
2. InChI:InChI=1/C10H18O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h9H,1-8H2,(H,11,12)
3. InChIKey:UVZMNGNFERVGRC-UHFFFAOYAN