1(3H)-Isobenzofuranone,3-butyl-4,5-dihydro-, (3S)- supplier

Name
3-N-butyl-4,5-dihydrophthalide
EINECS
CAS No. 62006-39-7
Article Data3
CAS DataBase
Density 1.07 g/cm³
Solubility
Melting Point
Formula C₁₂H₁₆O₂
Boiling Point 368.1 °C at 760 mmHg
Molecular Weight 192.258
Flash Point 154.2 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1(3H)-Isobenzofuranone,3-butyl-4,5-dihydro-, (S)-;(-)-Sedanenolide;(S)-Sedanenolide;3-n-Butyl-4,5-dihydrophthalide;Sedanenolide;Senkyunolide;Senkyunolide A;
PSA 26.30000
LogP 2.74860

1(3H)-Isobenzofuranone,3-butyl-4,5-dihydro-, (3S)- Specification

The 1(3H)-Isobenzofuranone, 3-butyl-4, 5-dihydro-, (3S)-, with the CAS registry number of 62006-39-7, is also known as 3-N-butyl-4, 5-dihydrophthalide. This chemical's molecular formula is C₁₂H₁₆O₂ and molecular weight is 192.2542. What's more, its IUPAC name is 3-Butyl-4, 5-dihydro-3H-2-benzofuran-1-one.

Physical properties about 1(3H)-Isobenzofuranone, 3-butyl-4, 5-dihydro-, (3S)- are: (1)ACD/LogP: 2.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.48; (4)ACD/LogD (pH 7.4): 2.48; (5)ACD/BCF (pH 5.5): 45.5; (6)ACD/BCF (pH 7.4): 45.5; (7)ACD/KOC (pH 5.5): 535.05; (8)ACD/KOC (pH 7.4): 535.05; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 54.72 cm³; (15)Molar Volume: 179.6 cm³; (16)Polarizability: 21.69×10^-24 cm³; (17)Surface Tension: 36.9 dyne/cm; (18)Density: 1.07 g/cm³; (19)Flash Point: 154.2 °C; (20)Enthalpy of Vaporization: 61.48 kJ/mol; (21)Boiling Point: 368.1 °C at 760 mmHg; (22)Vapour Pressure: 1.3E-05 mmHg at 25 °C.

Uses: it is used to produce other chemicals. For example, it is used to produce Senkyunolide-N and Senkyunolide-J at ambient temperature. This reaction needs reagent m-Chloroperbenzoic acid and solvent CH₂Cl₂. The reaction time is 1 hour. The yield is about 31.1 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2OC(C\1=C2\C=C/CC/1)CCCC
(2) InChI: InChI=1/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3
(3) InChIKey: ZPIKVDODKLJKIN-UHFFFAOYAR

Product Name

3-N-butyl-4,5-dihydrophthalide

1(3H)-Isobenzofuranone,3-butyl-4,5-dihydro-, (3S)- Specification

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