CAS 123-11-5 p-Anisaldehyde, Reagent - Materials / Alfa Chemistry

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p-Anisaldehyde, Reagent

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Catalog Number

ACM123115-1

Product Name

p-Anisaldehyde, Reagent

Structure

CAS

123-11-5

Category

Liquid Crystal (LC) Building Blocks

Description

Liquid;Liquid;Liquid;colourless to slightly yellow liquid with a Intensely sweet, floral odour

IUPAC Name

4-methoxybenzaldehyde

Molecular Weight

136.15g/mol

Molecular Formula

C8H8O2

Canonical SMILES

COC1=CC=C(C=C1)C=O

InChI

InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3

InChI Key

ZRSNZINYAWTAHE-UHFFFAOYSA-N

Boiling Point

248.0 °C;255 °C

Melting Point

0.0 °C;Mp 0 °;0 °C;0°C

Flash Point

116 °C (241 °F) - closed cup

Density

d154 1.12;1.1191 g/cu cm at 15 °C;1.115-1.123

Solubility

0.03 M;4.29 mg/mL at 25 °C;In water, 4.29X10+3 mg/L at 25 °C;Insoluble in water;Miscible with ethanol, diethyl ether; very soluble in acetone, chloroform; soluble in benzene.;Soluble in 5 volumes of 5% alcohol;4.29 mg/mL at 25 °C;poorly soluble in water, glycols, glycerol; soluble in organic solvents, oils;miscible at room temperature (in ethanol)

Color/Form

Oily liquid;Colorless to pale yellow liquid

Complexity

104

Covalently-Bonded Unit Count

EC Number

204-602-6;256-891-3

Exact Mass

136.052429g/mol

Formal Charge

Heavy Atom Count

Log P

1.76 (LogP);1.76;log Kow = 1.76;1.76

MeSH Entry Terms

4-anisaldehyde;4-anisaldehyde, 1,2,3,4,5,6-(14)C6-labeled;4-anisaldehyde, 18O-labeled;4-anisaldehyde, formyl-(14)C-labeled;4-methoxybenzaldehyde;anisaldehyde;p-anisaldehyde;p-methoxybenzaldehyde;para-anisaldehyde

Monoisotopic Mass

136.052429g/mol

NSC Number

5590

Odor

Hawthorn odor;Odor resembles that of coumarin;Sweet powdery, spicy creamy, fruity, vanilla and hay-like. Coumarin, almond, anisic with berry nuances.

Other Experimental

Assay: 97.5% min (97-99%); congealing point: -1 °C min; acid value: 6 max;Conversion factors: 1 mg/L = 180 ppm; 1 ppm = 5.6 mg/cu m;IR: 329 (Coblentz Society Spectral Collection) /o-Anisaldehyde/;UV: 3456 (Sadtler Research Laboratories Spectral Collection) /o-Anisaldehyde/;1H NMR: 1895 (Sadtler Research Laboratories Spectral Collection) /o-Anisaldehyde/;MASS: 977625 (NIST/EPA/MSDC Mass Spectral Database, 1990 version) /o-Anisaldehyde/;UV: 16956 (Sadtler Research Laboratories Spectral Collection) /m-Anisaldehyde/;MASS: 77626 (NIST/EPA/MSDC Mass Spectral Database, 1990 version); 694 (Atlas of Mass Spectral Data, John Wiley & Sons, New York) /m-Anisaldehyde/;IR: 17084 (Sadtler Research Laboratories IR grating collection) /m-Anisaldehyde/;1H NMR: 8849 (Sadtler Research Laboratories Spectral Collection) /m-Anisaldehyde/;Volatile in steam;Henry's Law constant = 1.4X10-5 atm-cu m/mol at 25 °C (est);Hydroxyl radical reaction rate constant = 2.48X10-11 cu cm/mole-sec at 25 °C (est)

Refractive Index

Index of refraction = 1.5730 at 20 °C;Index of refraction: 1.5730 at 20 °C/D;1.568-1.574

Rotatable Bond Count

Stability

Stable under recommended storage conditions.

UNII

9PA5V6656V

Vapor Density

4.7 (Air = 1)

Vapor Pressure

0.03 mmHg;3.29X10-2 mm Hg at 25 °C (extrapolated)

Viscosity