Basic information
- Name:
Furan, 2,4-dimethyl-
- CAS No.:
3710-43-8
- Molecular Structure:
- Formula:
- C6H8O
- Molecular Weight:
- 96.12712
- Synonyms:
- 2,4-Dimethylfuran;3,5-Dimethylfuran;
- Density:
- 0.917 g/cm3
- Boiling Point:
- 95.2 °C at 760 mmHg
- Flash Point:
- 0.8 °C
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Specification
The IUPAC name of Furan, 2,4-dimethyl- is 2,4-dimethylfuran. With the CAS registry number 3710-43-8, it is also named as 3,5-Dimethylfuran. In addition, its molecular formula is C6H8O and molecular weight is 96.12712.
The other characteristics of Furan, 2,4-dimethyl- can be summarized as: (1)ACD/LogP: 2.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.3; (4)ACD/LogD (pH 7.4): 2.3; (5)ACD/BCF (pH 5.5): 32.94; (6)ACD/BCF (pH 7.4): 32.94; (7)ACD/KOC (pH 5.5): 424.63; (8)ACD/KOC (pH 7.4): 424.63; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 13.14 Å2; (13)Index of Refraction: 1.45; (14)Molar Refractivity: 28.2 cm3; (15)Molar Volume: 104.7 cm3; (16)Polarizability: 11.18×10-24cm3; (17)Surface Tension: 25.9 dyne/cm; (18)Density: 0.917 g/cm3; (19)Flash Point: 0.8 °C; (20)Enthalpy of Vaporization: 32.09 kJ/mol; (21)Boiling Point: 95.2 °C at 760 mmHg; (22)Vapour Pressure: 52.4 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: o1c(cc(c1)C)C
(2)InChI: InChI=1/C6H8O/c1-5-3-6(2)7-4-5/h3-4H,1-2H3
(3)InChIKey: AABTWRKUKUPMJG-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C6H8O/c1-5-3-6(2)7-4-5/h3-4H,1-2H3
(5)Std. InChIKey: AABTWRKUKUPMJG-UHFFFAOYSA-N