p-Tolualdehyde - CAS 104-87-0

Technical Data

IUPAC Name:	4-methylbenzaldehyde
Description:	p-Tolualdehyde (CAS# 104-87-0) is a useful synthetic intermediate that can be found in vehicle exhaust emissions, fragrances, flavours and food additives.
Molecular Weight:	120.15
Molecular Formula:	C8H8O
Canonical SMILES:	CC1=CC=C(C=C1)C=O
InChI:	InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
InChI Key:	FXLOVSHXALFLKQ-UHFFFAOYSA-N
Boiling Point:	204-205 ℃
Melting Point:	-6 ℃
Flash Point:	80°C
Purity:	98 %
Density:	1.015 g/cm³
Solubility:	0.02 M;2.27 mg/mL at 25 °C;Miscible with ethanol, ethyl ether, acetone; very soluble in chloroform;In water, 2.27X10+3 mg/L at 25 °C;2.27 mg/mL at 25 °C
Appearance:	Clear colorless to pale yellow liquid
Storage:	Keep away from heat, sparks, and flame. Keep away from sources of ignition. Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Decomposition:	When heated to decomposition it emits acrid smoke and irritating vapors
MDL:	MFCD00006954
LogP:	1.80750
Refractive Index:	1.542-1.548
Stability:	Stable under normal temperatures and pressures.
Vapor Pressure:	0.25 mmHg;2.5X10-1 mm Hg at 25 °C

GHS Hazard Statement:	H302 (99.78%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
US-2021069666-A1	Built-in micro interfacial enhanced reaction system and process for pta production with px	20200331
WO-2021122684-A1	Dodecandien-1-ol and dodecen-1-ol or mixtures thereof as aroma chemicals	20191220
WO-2021123144-A1	Pro-perfume compositions	20191220
WO-2021120127-A1	Method for preparing cholesterol, derivative and analogue thereof	20191219
EP-3838882-A1	2,4-diethylocta-2,6-dienal and its use as aroma chemical	20191218

PMID	Publication Date	Title	Journal
27633901	20161201	Screening of endocrine activity of compounds migrating from plastic baby bottles using a multi-receptor panel of in vitro bioassays	Toxicology in vitro : an international journal published in association with BIBRA
27569861	20161025	5-Bromo-2-hydroxy-4-methyl-benzaldehyde inhibited LPS-induced production of pro-inflammatory mediators through the inactivation of ERK, p38, and NF-κB pathways in RAW 264.7 macrophages	Chemico-biological interactions
22925715	20121201	Electrophysiological responses of the olfactory receptors of the tick Amblyomma cajennense (Acari: Ixodidae) to host-related and tick pheromone-related synthetic compounds	Acta tropica
22476521	20120714	Synthesis of U(IV) imidos from Tp2U(CH2Ph) (Tp = hydrotris(3,5-dimethylpyrazolyl)borate) by extrusion of bibenzyl	Dalton transactions (Cambridge, England : 2003)
22719636	20120601	(E)-3-(4-Methyl-phen-yl)-1-(1,3-thia-zol-2-yl)prop-2-en-1-one	Acta crystallographica. Section E, Structure reports online

Complexity:	90.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	120.057514874
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	120.057514874
Rotatable Bond Count:	1
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1