Basic information
- Name:
Nonanoic acid,4-methyl-2-oxo-2H-1-benzopyran-7-yl ester
- CAS No.:
18319-93-2
- Molecular Structure:
- Formula:
- C19H24O4
- Molecular Weight:
- 316.39
- Synonyms:
- Nonanoic acid,ester with 7-hydroxy-4-methylcoumarin (8CI);Coumarin, 7-hydroxy-4-methyl-,nonanoate;4-Methylumbelliferone nonanoate;4-Methylumbelliferyl nonanoate;Nonanoyl 4-methylumbelliferone;4-Methyl-2-oxo-2H-chromen-7-yl nonanoate;
- EINECS:
- 242-208-6
- Density:
- 1.097 g/cm3
- Melting Point:
- 48-52 ºC
- Boiling Point:
- 453.2 ºC at 760 mmHg
- Flash Point:
- 224.9 ºC
- Solubility:
- Insoluble in water
- Appearance:
- White to off-white powder
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Specification
The Nonanoic acid,4-methyl-2-oxo-2H-1-benzopyran-7-yl ester, with the CAS registry number 18319-93-2, is also known as 4-Methylumbelliferyl nonanoate. Its EINECS number is 242-208-6. This chemical's molecular formula is C19H24O4 and molecular weight is 316.39. What's more, its systematic name is 4-Methyl-2-oxo-2H-chromen-7-yl nonanoate.
Physical properties of Nonanoic acid,4-methyl-2-oxo-2H-1-benzopyran-7-yl ester are: (1)ACD/LogP: 5.58; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.58; (4)ACD/LogD (pH 7.4): 5.58; (5)ACD/BCF (pH 5.5): 10254.65; (6)ACD/BCF (pH 7.4): 10254.65; (7)ACD/KOC (pH 5.5): 25858.7; (8)ACD/KOC (pH 7.4): 25858.7; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 88.24 cm3; (15)Molar Volume: 288.2 cm3; (16)Polarizability: 34.98×10-24 cm3; (17)Surface Tension: 40.3 dyne/cm; (18)Density: 1.097 g/cm3; (19)Flash Point: 224.9 °C; (20)Enthalpy of Vaporization: 71.25 kJ/mol; (21)Boiling Point: 453.2 °C at 760 mmHg; (22)Vapour Pressure: 2.12E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc2ccc\1c(OC(=O)/C=C/1C)c2)CCCCCCCC
(2)InChI: InChI=1S/C19H24O4/c1-3-4-5-6-7-8-9-18(20)22-15-10-11-16-14(2)12-19(21)23-17(16)13-15/h10-13H,3-9H2,1-2H3
(3)InChIKey: IEJIWAFZZKFSFV-UHFFFAOYSA-N