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3804-70-4

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Basic Information
CAS No.: 3804-70-4
Name: 2H-Furo(2,3-h)-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylet hyl)-, (S)-
Article Data: 19
Molecular Structure:
Molecular Structure of 3804-70-4 (2H-Furo(2,3-h)-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylet hyl)-, (S)-)
Formula: C14H14 O4
Molecular Weight: 246.263
Synonyms: 2H-Furo[2,3-h]-1-benzopyran-2-one,8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, (S)-;2H-Furo[2,3-h]-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-,(S)-(+)- (8CI); Columbianetin (7CI); (+)-Columbianetin
Density: 1.334g/cm3
Melting Point: 143-145 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
Boiling Point: 443°Cat760mmHg
Flash Point: 171.9°C
PSA: 59.67000
LogP: 1.86740
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Chemistry

Molecular Structure of Columbianetin (CAS No.3804-70-4):
 
Molecular Formula: C14H14O4  
Molecular Weight: 246.2586
CAS No: 3804-70-4
IUPAC Name: (8S)-8-(2-Hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one   
H bond acceptors: 4
H bond donors: 1
Freely Rotating Bonds: 2
Polar Surface Area: 44.76 Å2
Index of Refraction: 1.61
Molar Refractivity: 64.03 cm3
Molar Volume: 184.4 cm3
Surface Tension: 55.9 dyne/cm
Density: 1.334 g/cm3
Flash Point: 171.9 °C
Enthalpy of Vaporization: 73.84 kJ/mol
Boiling Point: 443 °C at 760 mmHg
Vapour Pressure: 1.25E-08 mmHg at 25°C
InChI: InChI=1/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m0/s1
InChIKey: YRAQEMCYCSSHJG-NSHDSACABM
Std. InChI: InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m0/s1
Std. InChIKey: YRAQEMCYCSSHJG-NSHDSACASA-N

Specification

  Columbianetin (CAS No.3804-70-4), its synonyms are (8S)-8-(2-Hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one ; 2H-Furo(2,3-h)-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, (S)- ; 2H-furo[2,3-h]-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, (8S)- ; 2H-Furo[2,3-h]-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, (S)- ; 2H-Furo[2,3-h]-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, (S)-(+)- .