p-Anisaldehyde - CAS 123-11-5

Catalog:	BB005628
Product Name:	p-Anisaldehyde
CAS:	123-11-5
Synonyms:	4-methoxybenzaldehyde
Application:	Anisaldehyde is a metabolic product of the odoriferous fungus Lentinus lepidus. Anisaldehyde is used in perfumery and toilet soaps.

Technical Data

IUPAC Name:	4-methoxybenzaldehyde
Description:	p-Anisaldehyde (CAS# 123-11-5) is a metabolic product of the odoriferous fungus Lentinus lepidus. Anisaldehyde is used in perfumery and toilet soaps.
Molecular Weight:	136.15
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:	248-249 °C
Melting Point:	-1°C
Flash Point:	116°C
Purity:	> 98 %
Density:	1.121 g/cm³
Appearance:	Powder
Storage:	Refrigerator
Decomposition:	Hazardous decomposition products formed under fire conditions: carbon oxides
MDL:	MFCD00003385
LogP:	1.50770
Quality Standard:	Enterprise Standard
Refractive Index:	1.571-1.574
Stability:	Stable under normal temperatures and pressures. Volatile in steam.
Vapor Pressure:	0.03 [mmHg]

GHS Hazard Statement:	H302 (97.55%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
23064551	20121201	Supramolecular and structural modification on conformational by mixed ligand	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
22407877	20120601	S(N)1-type substitution reactions of N-protected β-hydroxytyrosine esters: stereoselective synthesis of β-aryl and β-alkyltyrosines	Chemistry, an Asian journal
22506639	20120504	Isotope effects and heavy-atom tunneling in the Roush allylboration of aldehydes	Organic letters
22489542	20120502	Characterization of the key aroma compounds in rape honey by means of the molecular sensory science concept	Journal of agricultural and food chemistry
22590378	20120501	11-(4-Meth-oxy-phen-yl)-3,3-dimethyl-2,3,4,5,10,11-hexa-hydro-1H-dibenzo[b,e][1,4]diazepin-1-one monohydrate	Acta crystallographica. Section E, Structure reports online

Complexity:	104
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	136.052429494
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	136.052429494
Rotatable Bond Count:	2
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8