Allylbenzene

Product Information

Molecular Formula:
C9H10
Molecular Weight:
118.18
Description
Allylbenzene (CAS# 300-57-2) is the primary constituents of various essential oils. It is also an organic building block used for the preparation of various chemicals. It can be used for the production of structurally diverse α,β-unsaturated esters via oxidative alkoxycarbonylation with carbazates.
Synonyms
prop-2-enylbenzene
IUPAC Name
prop-2-enylbenzene
Canonical SMILES
C=CCC1=CC=CC=C1
InChI
InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2
InChI Key
HJWLCRVIBGQPNF-UHFFFAOYSA-N
Boiling Point
155 ℃
Melting Point
-40ºC
Flash Point
33 ℃
Purity
> 98.0 % (GC)
Density
0.89 g/cm3
Appearance
Colorless to almost colorless clear liquid
Storage
Flammables area
Refractive Index
1.51
Stability
Stable. Flammable. Incompatible with strong oxidizing agents.
LogP
2.41510
Vapor Pressure
1.69 [mmHg]

Safety Information

Hazards
H226
Precautionary Statement
P501 P240 P210 P233 P243 P241 P242 P280 P370 + P378 P303 + P361 + P353 P403 + P235
Signal Word
Danger

Computed Properties

XLogP3
3.2
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
0
Rotatable Bond Count
2
Exact Mass
118.078250319 g/mol
Monoisotopic Mass
118.078250319 g/mol
Topological Polar Surface Area
0Ų
Heavy Atom Count
9
Formal Charge
0
Complexity
78
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
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
KR-20220007439-A Naphthoquinone derivatives compound and a composition containing the same for antibacterial activity 2020-07-10
ES-2875230-A1 Volatile compounds for use in the control of pests of Oxythyrea funesta, Tropinota hirta and Tropinota squalida 2020-05-05
US-2021338626-A1 Methods for treating or preventing a viral infection or inhibiting viral replication 2020-04-28
WO-2021219495-A1 Methods for treating or preventing a viral infection or inhibiting viral replication 2020-04-28
TW-202128610-A Pharmaceutical formulations 2019-10-18
CN-113873884-A Arthropod control composition 2019-05-31
WO-2020218297-A1 Polymethine compound 2019-04-26
CN-113316572-A Polymethine compounds 2019-04-26
JP-2020183462-A Colored resin composition 2019-04-26
KR-20220004010-A polymethine compound 2019-04-26

Literatures

PMID Publication Date Title Journal
23078788 2012-12-01 The alternating of substituent effect on the ¹³C NMR shifts of all bridge carbons in cinnamyl aniline derivatives Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
22984124 2012-11-01 Impact of the absence of stem-specific β-glucosidases on lignin and monolignols Plant physiology
22818524 2012-10-01 Anti-hepatitis B virus constituents from the stem bark of Streblus asper Phytochemistry
23074886 2012-09-01 Naturally occurring limonene to cinnamyl-type gamma-butyrolactone substituted aldol condensation derivatives as antioxidant compounds Natural product communications
22817657 2012-08-03 NH4OAc promoted cyclocondensation of 3-(o-allylphenyl)pentane-1,5-diones: synthesis of tetracyclic benzofused 1-azahomoisotwistanes Organic letters
22727447 2012-08-01 Design and synthesis of new (E)-cinnamic N-acylhydrazones as potent antitrypanosomal agents European journal of medicinal chemistry
22642752 2012-06-15 Carbenylative amination with N-tosylhydrazones Organic letters
22540126 2012-06-04 A novel oxidative transformation of alcohols to nitriles: an efficient utility of azides as a nitrogen source Chemical communications (Cambridge, England)
22468969 2012-04-26 Reaction of phenyl radical with propylene as a possible source of indene and other polycyclic aromatic hydrocarbons: an ab initio/RRKM-ME study The journal of physical chemistry. A
22390714 2012-04-12 A VUV photoionization study of the combustion-relevant reaction of the phenyl radical (C6H5) with propylene (C3H6) in a high temperature chemical reactor The journal of physical chemistry. A
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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