CAS 123-11-5 P-Anisaldehyde - Materials / Alfa Chemistry

NAVIGATION

P-Anisaldehyde

PRICE INQUIRY

Catalog Number

ACM123115-2

CAS Number

123-11-5

Product Name

P-Anisaldehyde

Structure

Category

Liquid Crystal (LC) Building Blocks

Synonyms

Anisaldehyde;Benzaldehyde, 4-methoxy-;FEMA No. 2670

Description

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

IUPAC Name

4-Methoxybenzaldehyde

Molecular Weight

136.15

Molecular Formula

C8H8O2

Canonical SMILES

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

InChI

ZRSNZINYAWTAHE-UHFFFAOYSA-N

InChI Key

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

Boiling Point

248 °C(lit.)

Melting Point

-1 °C

Flash Point

116 °C (241 °F) - closed cup

Purity

98%

Density

1.121g/ml

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 widely used in the fragrance and flavor industries due to its characteristic sweet, mimosa, and hawthorn-like odor. This colorless to slightly yellowish liquid plays a crucial role as an intermediate in the synthesis of organic compounds, including perfumes, pharmaceuticals like antihistamines, and various agrochemicals, dyes, and plastic additives. Its versatility extends to its use in thin layer chromatography staining, providing distinct identification of different compounds. The compound is notably utilized as a fragrance base for scents such as hawthorn, sunflower, and lilac, and as a blending spice for scents resembling freshly cut grass and silver acacia flowers. In these roles, P-anisaldehyde succeeds in enhancing and modifying fragrances like lily of the valley and osmanthus, while also functioning as an insect repellent and a component in the preparation of products with specific flavor thresholds.

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