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38422-62-7

Basic Information
CAS No.: 38422-62-7
Name: 5-TERT-BUTYL-2-METHYLFURAN-3-CARBOXYLIC ACID
Article Data: 3
Molecular Structure:
Molecular Structure of 38422-62-7 (5-TERT-BUTYL-2-METHYLFURAN-3-CARBOXYLIC ACID)
Formula: C10H14O3
Molecular Weight: 182.22
Synonyms: 5-tert-Butyl-2-methylfuran-3-carboxylic acid;3-Furancarboxylic acid, 5-(1,1-dimethylethyl)-2-methyl-;5-tert-Butyl-2-methyl-3-furoic acid;5-(tert-butyl)-2-methyl-3-furoic acid;
Density: 1.086 g/cm3
Melting Point: 89-92 °C
Boiling Point: 280.8 °C at 760 mmHg
Flash Point: 123.6 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36/37/39
PSA: 50.44000
LogP: 2.58370
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Specification

The 2-Methyl-5-tert-butyl-furan-3-carboxylate, with the CAS registry number 38422-62-7, is also known as 3-Furancarboxylic acid, 5-(1,1-dimethylethyl)-2-methyl-. This chemical's molecular formula is C10H14O3 and molecular weight is 182.22. What's more, its systematic name is 5-tert-butyl-2-methylfuran-3-carboxylic acid. It should be sealed and stored in cool and dry places.

Physical properties of 2-Methyl-5-tert-butyl-furan-3-carboxylate are: (1)ACD/LogP: 3.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.22; (4)ACD/LogD (pH 7.4): 0.53; (5)ACD/BCF (pH 5.5): 16.91; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 141.07; (8)ACD/KOC (pH 7.4): 2.88; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 39.44 Å2; (13)Index of Refraction: 1.492; (14)Molar Refractivity: 48.69 cm3; (15)Molar Volume: 167.7 cm3; (16)Polarizability: 19.3×10-24 cm3; (17)Surface Tension: 35.3 dyne/cm; (18)Density: 1.086 g/cm3; (19)Flash Point: 123.6 °C; (20)Enthalpy of Vaporization: 54.88 kJ/mol; (21)Boiling Point: 280.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00176 mmHg at 25°C.

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, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(O)c1c(oc(c1)C(C)(C)C)C
(2)InChI: InChI=1/C10H14O3/c1-6-7(9(11)12)5-8(13-6)10(2,3)4/h5H,1-4H3,(H,11,12)
(3)InChIKey: NWWAPYOVUAEIJB-UHFFFAOYAI