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CAS No.: | 3361-13-5 |
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Name: | 4-METHYLUMBELLIFERYL PROPIONATE |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C13H12O4 |
Molecular Weight: | 232.236 |
Synonyms: | Coumarin,7-hydroxy-4-methyl-, propionate (7CI,8CI);4-Methylumbelliferyl propionate; |
EINECS: | 222-129-3 |
Density: | 1.227 g/cm3 |
Boiling Point: | 382.1 °C at 760 mmHg |
Flash Point: | 195.4 °C |
PSA: | 56.51000 |
LogP: | 2.41680 |
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The CAS register number of 2H-1-Benzopyran-2-one,4-methyl-7-(1-oxopropoxy)- is 3361-13-5. It also can be called as 4-Methylumbelliferyl propionate and the systematic name about this chemical is 4-methyl-2-oxo-2H-chromen-7-yl propanoate. The molecular formula about this chemical is C13H12O4 and the molecular weight is 232.23. It belongs to the following product categorie which includes Substrates.
Physical properties about 2H-1-Benzopyran-2-one,4-methyl-7-(1-oxopropoxy)- are: (1)ACD/LogP: 2.39; (2)ACD/LogD (pH 5.5): 2.39; (3)ACD/LogD (pH 7.4): 2.39; (4)ACD/BCF (pH 5.5): 38.72; (5)ACD/BCF (pH 7.4): 38.72; (6)ACD/KOC (pH 5.5): 476.74; (7)ACD/KOC (pH 7.4): 476.74; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 52.6 Å2; (11)Index of Refraction: 1.551; (12)Molar Refractivity: 60.44 cm3; (13)Molar Volume: 189.2 cm3; (14)Polarizability: 23.96x10-24cm3; (15)Surface Tension: 43.4 dyne/cm; (16)Density: 1.227 g/cm3; (17)Flash Point: 195.4 °C; (18)Enthalpy of Vaporization: 63.05 kJ/mol; (19)Boiling Point: 382.1 °C at 760 mmHg; (20)Vapour Pressure: 4.83E-06 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)CC
(2)InChI: InChI=1/C13H12O4/c1-3-12(14)16-9-4-5-10-8(2)6-13(15)17-11(10)7-9/h4-7H,3H2,1-2H3
(3)InChIKey: IOKUIFTUULBXMB-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C13H12O4/c1-3-12(14)16-9-4-5-10-8(2)6-13(15)17-11(10)7-9/h4-7H,3H2,1-2H3
(5)Std. InChIKey: IOKUIFTUULBXMB-UHFFFAOYSA-N