Basic Information | Post buying leads | Suppliers |
Name |
1-(3-Hydroxy-4-methoxyphenyl)-3-methyl-1-butanone |
EINECS | N/A |
CAS No. | 99783-85-4 | Density | 1.077 g/cm3 |
PSA | 46.53000 | LogP | 2.62960 |
Solubility | N/A | Melting Point |
N/A |
Formula | C12H16O3 | Boiling Point | 356.7 °C at 760 mmHg |
Molecular Weight | 208.257 | Flash Point | 135.5 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
1-(3-hydroxy-4-methoxyphenyl)-3-methyl-butan-1-one |
This chemical is an organic compound with the formula C12H16O3. The systematic name of this chemical is 1-(3-hydroxy-4-methoxyphenyl)-3-methylbutan-1-one. With the CAS registry number 99783-85-4, it is also nmaed as 1-(3-Hydroxy-4-methoxyphenyl)-3-methyl-1-butanone. In addition, the molecular weight is 208.25.
The other characteristics of 1-(3-Hydroxy-4-methoxyphenyl)-3-methyl-1-butanone can be summarized as: (1)ACD/LogP: 2.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.66; (4)ACD/LogD (pH 7.4): 2.66; (5)ACD/BCF (pH 5.5): 62.37; (6)ACD/BCF (pH 7.4): 61.25; (7)ACD/KOC (pH 5.5): 670.52; (8)ACD/KOC (pH 7.4): 658.51; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 58.69 cm3; (15)Molar Volume: 193.2 cm3; (16)Polarizability: 23.26×10-24 cm3; (17)Surface Tension: 38.3 dyne/cm; (18)Density: 1.077 g/cm3; (19)Flash Point: 135.5 °C; (20)Enthalpy of Vaporization: 62.58 kJ/mol; (21)Boiling Point: 356.7 °C at 760 mmHg; (22)Vapour Pressure: 1.39E-05 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(c1ccc(OC)c(O)c1)CC(C)C
2. InChI:InChI=1/C12H16O3/c1-8(2)6-10(13)9-4-5-12(15-3)11(14)7-9/h4-5,7-8,14H,6H2,1-3H3
3. InChIKey:OSIWAIIBXIPDIB-UHFFFAOYAE
4. Std. InChI:InChI=1S/C12H16O3/c1-8(2)6-10(13)9-4-5-12(15-3)11(14)7-9/h4-5,7-8,14H,6H2,1-3H3
5. Std. InChIKey:OSIWAIIBXIPDIB-UHFFFAOYSA-N