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CAS No.: | 150019-57-1 |
---|---|
Name: | 4-Benzo[1,3]dioxol-5-yl-4-hydroxycyclohexanone |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C13H14O4 |
Molecular Weight: | 234.252 |
Synonyms: | 4-(Benzo[d][1,3]dioxol-5-yl)-4-hydroxycyclohexanone; |
Density: | 1.348 g/cm3 |
Boiling Point: | 414.2 °C at 760 mmHg |
Flash Point: | 162 °C |
PSA: | 55.76000 |
LogP: | 1.74600 |
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The Cyclohexanone,4-(1,3-benzodioxol-5-yl)-4-hydroxy-, with the CAS registry number 150019-57-1, is also known as 4-(Benzo[d][1,3]dioxol-5-yl)-4-hydroxycyclohexanone. This chemical's molecular formula is C13H14O4 and molecular weight is 234.2479. What's more, its IUPAC name is 4-(1,3-Benzodioxol-5-yl)-4-hydroxycyclohexan-1-one.
Physical properties about Cyclohexanone,4-(1,3-benzodioxol-5-yl)-4-hydroxy- are: (1) ACD/LogP: 1.26; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.26; (4) ACD/LogD (pH 7.4): 1.26; (5) ACD/BCF (pH 5.5): 5.33; (6) ACD/BCF (pH 7.4): 5.33; (7) ACD/KOC (pH 5.5): 115.34; (8) ACD/KOC (pH 7.4): 115.34; (9) #H bond acceptors: 4; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 55.76 Å2; (13) Index of Refraction: 1.605; (14) Molar Refractivity: 59.9 cm3; (15) Molar Volume: 173.7 cm3; (16) Polarizability: 23.74×10-24 cm3; (17) Surface Tension: 58.6 dyne/cm; (18) Density: 1.348 g/cm3; (19) Flash Point: 162 °C; (20) Enthalpy of Vaporization: 70.33 kJ/mol; (21) Boiling Point: 414.2 °C at 760 mmHg; (22) Vapour Pressure: 1.33E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C1CCC(O)(CC1)c2ccc3OCOc3c2
(2) InChI: InChI=1/C13H14O4/c14-10-3-5-13(15,6-4-10)9-1-2-11-12(7-9)17-8-16-11/h1-2,7,15H,3-6,8H2
(3) InChIKey: ISBCBGZLNXQEEF-UHFFFAOYAA