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13678-60-9

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Basic Information
CAS No.: 13678-60-9
Name: FEMA 3283
Article Data: 2
Molecular Structure:
Molecular Structure of 13678-60-9 (FEMA 3283)
Formula: C10H14O3
Molecular Weight: 182.219
Synonyms: Furfuryl methyl-2-butenoate;Furan-2-ylmethyl 3-methylbutanoate;
EINECS: 237-171-8
Density: 1.041 g/cm3
Boiling Point: 224 °C at 760 mmHg
Flash Point: 96.1 °C
PSA: 39.44000
LogP: 2.36890
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Specification

The Butanoic acid,3-methyl-,2-furanylmethyl ester, with the CAS registry number of 13678-60-9, is also known as Furfuryl methyl-2-butenoate. It belongs to the product categories of Alphabetical Listings; E-F; Flavors and Fragrances. Its EINECS registry number is 237-171-8. The molecular formula of this chemical is C10H14O3 and its molecular weight is 182.22. What's more, its IUPAC name is Furan-2-ylmethyl 3-methylbutanoate.

Physical properties about Butanoic acid,3-methyl-,2-furanylmethyl ester are: (1)ACD/LogP: 2.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.5; (4)ACD/LogD (pH 7.4): 2.5; (5)ACD/BCF (pH 5.5): 46.8; (6)ACD/BCF (pH 7.4): 46.8; (7)ACD/KOC (pH 5.5): 545.95; (8)ACD/KOC (pH 7.4): 545.95; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 39.44 Å2; (13)Index of Refraction: 1.465; (14)Molar Refractivity: 48.36 cm3; (15)Molar Volume: 174.9 cm3; (16)Polarizability: 19.17×10-24 cm3; (17)Surface Tension: 32.9 dyne/cm; (18)Density: 1.041 g/cm3; (19)Flash Point: 96.1 °C; (20)Enthalpy of Vaporization: 46.05 kJ/mol; (21)Boiling Point: 224 °C at 760 mmHg; (22)Vapour Pressure: 0.0934 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCc1occc1)CC(C)C
(2) InChI: InChI=1/C10H14O3/c1-8(2)6-10(11)13-7-9-4-3-5-12-9/h3-5,8H,6-7H2,1-2H3
(3) InChIKey: FKGUIBCHHSHJNQ-UHFFFAOYAG