1,3-Butanedione,1-(3,4,5-trimethoxyphenyl)- supplier

Name
1-(3,4,5-TRIMETHOXYPHENYL)BUTANE-1,3-DIONE
EINECS
CAS No. 100613-36-3
Article Data4
CAS DataBase
Density 1.13 g/cm³
Solubility
Melting Point
Formula C₁₃H₁₆O₅
Boiling Point 370.8 °C at 760 mmHg
Molecular Weight 252.267
Flash Point 163.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-(3,4,5-Trimethoxyphenyl)butane-1,3-dione;
PSA 61.83000
LogP 1.87420

1,3-Butanedione,1-(3,4,5-trimethoxyphenyl)- Specification

The 1,3-Butanedione,1-(3,4,5-trimethoxyphenyl)- has the CAS registry number 100613-36-3. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C₁₃H₁₆O₅ and molecular weight is 252.26. What's more, its systematic name is 1-(3,4,5-Trimethoxyphenyl)butane-1,3-dione.

Physical properties of 1,3-Butanedione,1-(3,4,5-trimethoxyphenyl)- are: (1)ACD/LogP: 2.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.64; (4)ACD/LogD (pH 7.4): 2.64; (5)#H bond acceptors: 5; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 6; (8)Polar Surface Area: 61.83 Å²; (9)Index of Refraction: 1.499; (10)Molar Refractivity: 65.61 cm³; (11)Molar Volume: 223.1 cm³; (12)Polarizability: 26.01×10^-24cm³; (13)Surface Tension: 36.1 dyne/cm; (14)Density: 1.13 g/cm³; (15)Flash Point: 163.6 °C; (16)Enthalpy of Vaporization: 61.78 kJ/mol; (17)Boiling Point: 370.8 °C at 760 mmHg; (18)Vapour Pressure: 1.08E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)CC(=O)C1=CC(=C(C(=C1)OC)OC)OC
(2)InChI: InChI=1S/C13H16O5/c1-8(14)5-10(15)9-6-11(16-2)13(18-4)12(7-9)17-3/h6-7H,5H2,1-4H3
(3)InChIKey: RLECIGKIHMADPU-UHFFFAOYSA-N

Product Name

1-(3,4,5-TRIMETHOXYPHENYL)BUTANE-1,3-DIONE

1,3-Butanedione,1-(3,4,5-trimethoxyphenyl)- Specification

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