Butanoic acid,1H-indol-3-yl ester supplier

Name
INDOXYL BUTYRATE
EINECS 224-404-3
CAS No. 4346-15-0
Density 1.178 g/cm³
Solubility
Melting Point 91-95 °C
Formula C₁₂H₁₃NO₂
Boiling Point 360.1 °C at 760 mmHg
Molecular Weight 203.241
Flash Point 171.6 °C
Transport Information
Appearance Pale beige crystals
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Butyryloxyindole;1H-Indol-3-yl butanoate;1H-Indol-3-yl butyrate;
PSA 42.09000
LogP 2.87340

Butanoic acid,1H-indol-3-yl ester Specification

The Butanoic acid,1H-indol-3-yl ester, with the CAS registry number of 4346-15-0, is also known as 3-Butyryloxyindole. Its EINECS registry number is 224-404-3. The molecular formula of this chemical is C₁₂H₁₃NO₂ and its molecular weight is 203.24. What's more, its IUPAC name is 1H-Indol-3-yl butanoate. In addition, it must be stored at 0 °C.

Physical properties about Butanoic acid,1H-indol-3-yl ester are: (1)ACD/LogP: 3.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.07; (4)ACD/LogD (pH 7.4): 3.07; (5)ACD/BCF (pH 5.5): 127.29; (6)ACD/BCF (pH 7.4): 127.29; (7)ACD/KOC (pH 5.5): 1117.46; (8)ACD/KOC (pH 7.4): 1117.46; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 31.23 Å²; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 59.13 cm³; (15)Molar Volume: 172.5 cm³; (16)Polarizability: 23.44×10^-24 cm³; (17)Surface Tension: 47 dyne/cm; (18)Density: 1.178 g/cm³; (19)Flash Point: 171.6 °C; (20)Enthalpy of Vaporization: 60.58 kJ/mol; (21)Boiling Point: 360.1 °C at 760 mmHg; (22)Vapour Pressure: 2.27E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Oc2c1ccccc1nc2)CCC
(2) InChI: InChI=1/C12H13NO2/c1-2-5-12(14)15-11-8-13-10-7-4-3-6-9(10)11/h3-4,6-8,13H,2,5H2,1H3
(3) InChIKey: DPUSLOQBAPOARC-UHFFFAOYAD

Product Name

INDOXYL BUTYRATE

Butanoic acid,1H-indol-3-yl ester Specification

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