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80489-90-3

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Basic Information
CAS No.: 80489-90-3
Name: Benzoic acid, 2-hydroxy-4-Methoxy-3-(3-Methyl-2-butenyl)-6-(2-phenylethyl)-
Article Data: 9
Molecular Structure:
Molecular Structure of 80489-90-3 (Benzoic acid, 2-hydroxy-4-Methoxy-3-(3-Methyl-2-butenyl)-6-(2-phenylethyl)-)
Formula: C21H24O4
Molecular Weight: 340.419
Synonyms: Amorfrutin A;
Density: 1.159 g/cm3
Boiling Point: 473.992 °C at 760 mmHg
Flash Point: 161.575 °C
PSA: 66.76000
LogP: 4.39290
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    80489-90-3

    Benzoic acid,2-hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-6-(2-phenylethyl)-

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  • Amorfrutin A

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    Amorfrutin A

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Specification

The CAS registry number of Benzoic acid,2-hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-6-(2-phenylethyl)- is 80489-90-3. This chemical's molecular formula is C21H24O4 and molecular weight is 340.41. What's more, its systematic name is called 2-Hydroxy-4-methoxy-3-(3-methyl-2-buten-1-yl)-6-(2-phenylethyl)benzoic acid.

Physical properties about Benzoic acid,2-hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-6-(2-phenylethyl)- are: (1)ACD/LogP: 6.818; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.01; (4)ACD/LogD (pH 7.4): 3.67; (5)ACD/BCF (pH 5.5): 139.55; (6)ACD/BCF (pH 7.4): 64.30; (7)ACD/KOC (pH 5.5): 190.13; (8)ACD/KOC (pH 7.4): 87.60; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 66.76 Å2; (13)Index of Refraction: 1.59; (14) Molar Refractivity: 99.128 cm3; (15)Molar Volume: 293.667 cm3; (16)Polarizability: 39.297×10-24cm3; (17)Surface Tension: 47.061 dyne/cm; (18)Density: 1.159 g/cm3; (19)Flash Point: 161.575 °C; (20)Enthalpy of Vaporization: 77.664 kJ/mol; (21)Boiling Point: 473.992 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: COc2cc(CCc1ccccc1)c(c(O)c2C\C=C(/C)C)C(O)=O
(2) InChI: InChI=1S/C21H24O4/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15/h4-9,13,22H,10-12H2,1-3H3,(H,23,24)
(3) InChIKey: CTNFTPUIYFUXBE-UHFFFAOYSA-N