-
Name
1-methylpropane-1,3-diyl disalicylate
- EINECS 277-325-1
- CAS No. 73240-13-8
- Density 1.288 g/cm3
- Solubility
- Melting Point
- Formula C18H18O6
- Boiling Point 471.2 °C at 760 mmHg
- Molecular Weight 330.33
- Flash Point 167.3 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 1-Methyltrimethylenedisalicylate;1-methylpropane-1,3-diyl disalicylate;3-(2-hydroxybenzoyl)oxybutyl 2-hydroxybenzoate;
- PSA 93.06000
- LogP 2.89020
Benzoic acid,2-hydroxy-, 1-methyl-1,3-propanediyl ester (9CI) Specification
The Benzoic acid,2-hydroxy-, 1-methyl-1,3-propanediyl ester (9CI), with the CAS registry number 73240-13-8, is also known as 1-Methyl-5-phenyl-1H-pyrazole-3-carboxylic acid. Its EINECS number is 277-325-1. This chemical's molecular formula is C18H18O6 and molecular weight is 330.33. What's more, its systematic name is 3-(2-hydroxybenzoyl)oxybutyl 2-hydroxybenzoate.
Physical properties of Benzoic acid,2-hydroxy-, 1-methyl-1,3-propanediyl ester (9CI) are: (1)ACD/LogP: 5.12; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.12; (4)ACD/LogD (pH 7.4): 4.95; (5)#H bond acceptors: 6; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 10; (8)Polar Surface Area: 93.06 Å2; (9)Index of Refraction: 1.593; (10)Molar Refractivity: 86.99 cm3; (11)Molar Volume: 256.3 cm3; (12)Polarizability: 34.48×10-24 cm3; (13)Surface Tension: 55.2 dyne/cm; (14)Density: 1.288 g/cm3; (15)Flash Point: 167.3 °C; (16)Enthalpy of Vaporization: 76.19 kJ/mol; (17)Boiling Point: 471.2 °C at 760 mmHg; (18)Vapour Pressure: 1.68E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(OC(C)CCOC(=O)c1ccccc1O)c2ccccc2O
(2)InChI: InChI=1/C18H18O6/c1-12(24-18(22)14-7-3-5-9-16(14)20)10-11-23-17(21)13-6-2-4-8-15(13)19/h2-9,12,19-20H,10-11H2,1H3
(3)InChIKey: OMFBXHAUAOPTIE-UHFFFAOYAJ
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- Benzoic acid, 2-(bromomethyl)-5-chloro-, methyl ester
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