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
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 °C
Melting Point
-40°C
Flash Point
33 °C
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 |
