Related Searches: 4-anisaldehyde, p-Anisaldehyde

anisaldehyde(CAS No. 50984-52-6)

anisaldehyde C8H8O2 (cas 50984-52-6) Molecular Structure

50984-52-6 Structure

Identification and Related Records

【Name】
anisaldehyde
【CAS Registry number】
50984-52-6
【Synonyms】
Methoxybenzaldehyde
4-08-00-00252 (Beilstein Handbook Reference)
BRN 0471382
Benzaldehyde, methoxy-
【EINECS(EC#)】
256-891-3
【Molecular Formula】
C8H8O2 (Products with the same molecular formula)
【Molecular Weight】
136.149
【Inchi】
InChI=1/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
【Canonical SMILES】
COC1=CC=C(C=C1)C=O
【MOL File】
50984-52-6.mol

Chemical and Physical Properties

【Melting Point】
0 DEG C
【Boiling Point】
249.5 DEG C @ 760 MM HG
【Spectral properties】
INDEX OF REFRACTION: 1.5730 @ 20 DEG C/D; MAX ABSORPTION (HEXANE): 272 NM (LOG E= 4.20); 278 NM (LOG E= 4.10); 286 NM (LOG E= 3.74); SADTLER REFERENCE NUMBER: 1946 (IR, PRISM); 10848 (IR, GRATING); 126 (NMR)
IR: 1081 (Coblentz Society Spectral Collection)
UV: 536 (Sadtler Research Laboratories Spectral Collection)
NMR: 194 (Varian Associates NMR Spectra Catalogue)
MASS: 694 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
【Computed Properties】
Molecular Weight:136.14792 [g/mol]
Molecular Formula:C8H8O2
XLogP3:1.8
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:2
Exact Mass:136.05243
MonoIsotopic Mass:136.05243
Topological Polar Surface Area:26.3
Heavy Atom Count:10
Formal Charge:0
Complexity:104
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Ring Count:1
Effective Rotor Count:2
Conformer Sampling RMSD:0.4
CID Conformer Count:2

Safety and Handling

【Formulations/Preparations】
GRADES: LIQ & CRYSTALS, LATTER BEING THE DISULFITE COMPD.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

OXIDATION OF ANETHOLE WITH CHROMIC ACID; METHYLATION OF P-CRESOL TO P-CRESYL METHYL ETHER, FOLLOWED BY OXIDATION WITH MANGANESE DIOXIDE
NIEDZIELSKI, NORD, J AM CHEM SOC 63, 1462 (1941); SISTI ET AL, J ORG CHEM 27, 279 (1962).
U.S. Exports

(1972) ND
(1975) ND
U.S. Imports

(1972) ND
(1975) ND
U.S. Production

(1972) 4.8X10+8 GRAMS
(1975) GREATER THAN 1.36X10+6 GRAMS (EST)

Biomedical Effects and Toxicity

【Therapeutic Uses】
EXPTL USE: INHALATION OF VAPORIZED ANISALDEHYDE 3-9 MG/KG BODY WT ADDED TO A VAPORIZER, ADMIN TO BY ANESTHETIZED RABBITS INCR THE VOL OUTPUT AND MUCUS CONTENT OF RESP TRACT FLUID. THIS SUGGESTED THAT STEAM INHALATION OF SMALL AMT OF ANISALDEHYDE OR OTHER VOLATILE OILS COULD PRODUCED AN EXPECTORANT ACTION OF SOME VALUE IN THE TREATMENT OF COUGH CAUSED BY DESICCATION OF THE MUCOSA OF THE RESPIRATORY TRACT.

Supplier Location

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Business Type:Manufacturer
Telephone:505-505-4587985623

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