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

NAVIGATION

p-Anisaldehyde, Reagent

PRICE INQUIRY

Catalog Number

ACM123115-1

CAS Number

123-11-5

Product Name

p-Anisaldehyde, Reagent

Structure

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)

Application

p-Anisaldehyde, also known as anisaldehyde or 4-methoxybenzaldehyde, is primarily utilized in the fragrance and flavor industry, serving as a versatile intermediate in the synthesis of various organic compounds, including perfumes and pharmaceuticals like antihistamines. This colorless to light yellow liquid, recognized by its characteristic hawthorn-like odor, is a crucial component in crafting distinct scents such as hawthorn, sunflower, and lilac. It enhances fragrances by acting as a blending spice for scents resembling freshly cut grass, silver and white acacia flowers, and balsam grass, while also serving as an auxiliary and modifier for lily of the valley and osmanthus fragrances. Additionally, p-Anisaldehyde finds application in the preparation of agrochemicals, dyes, and plastic additives, and is employed as a staining agent in thin layer chromatography (TLC) for easy compound identification. Its role extends beyond industry, acting as an insect repellent and playing parts as a human, plant, and bacterial metabolite.

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