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406920-75-0

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Basic Information
CAS No.: 406920-75-0
Name: (3S)-(+)-3-(1-METHYL-1H-INDOL-3-YL)-1-BUTYRALDEHYDE
Molecular Structure:
Molecular Structure of 406920-75-0 ((3S)-(+)-3-(1-METHYL-1H-INDOL-3-YL)-1-BUTYRALDEHYDE)
Formula: C13H15NO
Molecular Weight: 201.26
Synonyms: (S)-3-(1-METHYL-1H-INDOL-3-YL)-BUTANAL;(3S)-(+)-3-(1-METHYL-1H-INDOL-3-YL)-1-BUTYRALDEHYDE
Density: 1.05 g/cm3
Melting Point: 56-60 °C(lit.)
Boiling Point: 333.5 °C at 760 mmHg
Flash Point: 155.5 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 22.00000
LogP: 2.87080
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Specification

The 1H-Indole-3-propanal, b,1-dimethyl-, (betaS)- is an organic compound with the formula C13H15NO. The IUPAC name of this chemical is (3S)-3-(1-methylindol-3-yl)butanal. With the CAS registry number 406920-75-0, it is also named as (3S)-(+)-3-(1-Methyl-1H-indol-3-yl)-1-butyraldehyde.

Physical properties about 1H-Indole-3-propanal, b,1-dimethyl-, (betaS)- are: (1)ACD/LogP: 2.71; (2)ACD/LogD (pH 5.5): 2.7; (3)ACD/LogD (pH 7.4): 2.7; (4)ACD/BCF (pH 5.5): 66.95; (5)ACD/BCF (pH 7.4): 66.95; (6)ACD/KOC (pH 5.5): 705.51; (7)ACD/KOC (pH 7.4): 705.51; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 22 Å2; (11)Index of Refraction: 1.559; (12)Molar Refractivity: 61.79 cm3; (13)Molar Volume: 191.1 cm3; (14)Polarizability: 24.49×10-24cm3; (15)Surface Tension: 36.9 dyne/cm; (16)Density: 1.05 g/cm3; (17)Flash Point: 155.5 °C; (18)Enthalpy of Vaporization: 57.63 kJ/mol; (19)Boiling Point: 333.5 °C at 760 mmHg; (20)Vapour Pressure: 0.000136 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=CC[C@@H](c2c1ccccc1n(c2)C)C
(2)InChI: InChI=1/C13H15NO/c1-10(7-8-15)12-9-14(2)13-6-4-3-5-11(12)13/h3-6,8-10H,7H2,1-2H3/t10-/m0/s1
(3)InChIKey: OQWWHYBHQFZHLP-JTQLQIEIBH
(4)Std. InChI: InChI=1S/C13H15NO/c1-10(7-8-15)12-9-14(2)13-6-4-3-5-11(12)13/h3-6,8-10H,7H2,1-2H3/t10-/m0/s1
(5)Std. InChIKey: OQWWHYBHQFZHLP-JTQLQIEISA-N