beta-Methylstyrene

HCID 12500CAS 637-50-3

Basic information

Standard SMILES
CC=Cc1ccccc1
InChIKey
QROGIFZRVHSFLM-UHFFFAOYSA-N
Molecular formula
C9H10
Average molar mass
118.18 g/mol
Monoisotopic mass
118.07825032

Names & identifiers

Preferred name
beta-Methylstyrene
IUPAC
prop-1-enylbenzene
English name
β-Methylstyrene
Molecular formula
C9H10
Molecular weight
118.18

Names & synonyms

Propenyl benzeneBETA-METHYL STYRENEBenzene, 1-propenyl-DTXSID20609199367GUB59ONSC-65591RefChem:1079702DTXCID7044059211-287-91-Propenylbenzene3-Phenyl-1-Propene637-50-3
Show more names
Prop-1-en-1-ylbenzeneTRANS-B-METHYLSTYRENETRANS-BETA-METHYLSTYRENEB-METHYLSTYRENEBenzene, 1-propen-1-yl-
beta-MethylstyreneIsoallylbenzenePropenylbenzeneBenzene, propenyl-Prop-1-enylbenzenemethyl-styrene[(1Z)-Prop-1-en-1-yl]benzene3-methylvinylbenzene

Database identifiers

CAS
637-50-3
PubChem CID
12500
DTXSID
DTXSID2060919
EC Number
211-287-9

Properties

Computed structural properties

XLogP
3.2
Topological polar surface area
0 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
0
Rotatable bonds
1
Heavy atoms
9

Experimental & physicochemical properties

LogPlog Kow = 3.35
Density0.9019 @ 25 °C
SolubilitySol in acetone, benzene, ether, ethanol
Boiling Point175.5 °C
Melting Point-27.3 °C
Vapor Pressure0.97 [mmHg]

Physicochemical properties

Melting point
-27.1 °C · -27.1°C
Boiling point
175 °C · 175 °C(lit.)
Density
0.911 g/mL · 0.911 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.550(lit.)
Flash point
127 °F · 127 °F
storage temp.
2 · 2-8°C

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H226 (99.1%): Flammable liquid and vapor [Warning Flammable liquids];H304 (98.1%): May be fatal if swallowed and enters airways [Danger Aspiration hazard];H317 (98.1%): May cause an allergic skin reaction [Warning Sensitization, Skin];H319 (98.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (98.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H361d (98.1%): Suspected of damaging the unborn child [Warning Reproductive toxicity];H412 (98.1%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P203, P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P272, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P318, P319, P321, P331, P333+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 106 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationBenzene, 1-propenyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; [MSDSonline] See alpha-Methyl styrene.
Hazard Classes and CategoriesFlam. Liq. 3 (99.1%);Asp. Tox. 1 (98.1%);Skin Sens. 1B (98.1%);Eye Irrit. 2 (98.1%);STOT SE 3 (98.1%);Repr. 2 (98.1%);Aquatic Chronic 3 (98.1%)
Shipment Methods and Regulations · 3 items

No person may /transport,/ offer or accept a hazardous material for transportation in commerce unless that person is registered in conformance ... and the hazardous material is properly classed, described, packaged, marked, labeled, and in condition for shipment as required or authorized by ... /the hazardous materials regulations (49 CFR 171-177)./

The International Air Transport Association (IATA) Dangerous Goods Regulations are published by the IATA Dangerous Goods Board pursuant to IATA Resolutions 618 and 619 and constitute a manual of industry carrier regulations to be followed by all IATA Member airlines when transporting hazardous materials.

The International Maritime Dangerous Goods Code lays down basic principles for transporting hazardous chemicals. Detailed recommendations for individual substances and a number of recommendations for good practice are included in the classes dealing with such substances. A general index of technical names has also been compiled. This index should always be consulted when attempting to locate the appropriate procedures to be used when shipping any substance or article.

Shipping Name/ Number DOT/UN/NA/IMO · 2 items

UN 2618; Methyl styrenes, inhibited

IMO 3.3; Methyl styrenes, inhibited

Safety & protection

Disposal Methods · 1 item

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Toxicology

Environmental Fate · 3 items

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 1,600(SRC), determined from a log Kow of 3.35(2) and a regression-derived equation(3), indicates that beta-methyl styrene is expected to have low mobility in soil(SRC). Volatilization of beta-methyl styrene from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 2.7X10-3 atm-cu m/mole(SRC), using a fragment constant estimation method(3). The potential for volatilization of beta-methyl styrene from dry soil surfaces may exist(SRC) based upon an estimated vapor pressure of 1 mm Hg(SRC), determined from a fragment constant method(4).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 1,600(SRC), determined from a log Kow of 3.35(2) and a regression-derived equation(3), indicates that beta-methyl styrene is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 2.7X10-3 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 4 hrs and 4 days, respectively(SRC). According to a classification scheme(5), a BCF of 4 for goldfish(6), suggests bioconcentration in aquatic organisms is low(SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), beta-methylstyrene, which has an estimated vapor pressure of 1 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely as a vapor in the ambient atmosphere(SRC). Vapor-phase beta-methylstyrene is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals and ozone(SRC); the half-life for the reaction in air is estimated to be 7 hrs for hydroxyl radicals(SRC), calculated from its rate constant of 3.2X10-11 cu cm/molecule-sec at 25 °C(3). The half-lives for the reaction of cis- and trans-isomers of beta-methylstyrene in air are about 4 and 2 hrs for ozone(SRC), calculated from estimated rate constants of 6.8X10-17 and 1.6X10-16 cu cm/molecule-sec at 25 °C(4,5), respectively. Reaction with ozone rather than hydroxyl radicals may contribute the most to the atmospheric transformation of beta-methyl styrene, especially in urban environments(5). Both alpha- and p-methylstyrene weakly adsorb UV light in the environmentally significant range (wavelengths >290 nm)(6). Hence, beta-methylstyrene probably also has the potential for direct photolysis in the environment(SRC).

Adverse EffectsNeurotoxin - Acute solvent syndrome
Effluent Concentrations · 1 item

beta-Methylstyrene was identified in the wastewater effluent of a petrochemical manufacturer that was discharging into the Calcasieu River, LA(1). For a national survey, beta- methylstyrene was detected in 1 of 21 industrial categories of wastewater effluents; wastewater from the organic chemicals and plastics manufacturing industries contained beta-methylstyrene at an average concn of <0.01 ug/L(2). The removal of lead from gasoline and its subsequent replacement with aromatic compounds has caused an increased release of compounds such as beta- methylstyrene to the atmosphere via fossil fuel combustion(4).

Soil Adsorption/Mobility · 1 item

The Koc of beta-methyl styrene is estimated as 1,600(SRC), using a log Kow of 3.35(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that beta-methyl styrene is expected to have low mobility in soil(SRC).

Artificial Pollution Sources · 1 item

beta-Methylstyrene is an impurity contained in alpha-methylstyrene at a concn of about 0.5% by weight(1). Consequently, beta-methylstyrene may be released to the environment via effluents at sites where alpha-methylstyrene is produced or used. beta-Methylstyrene is also released to the environment via wastewater effluents from petrochemical and plastics industries(2,3). The removal of lead from gasoline and its subsequent replacement with aromatic compounds has caused an increased release of compounds such as beta-methylstyrene to the atmosphere via fossil fuel combustion(4).

Environmental Biodegradation · 1 item

Data regarding the biodegradation of beta-methylstyrene in either soil or aquatic systems were not available. Pure culture studies showed that the bacteria, Pseudomonas desmolytica, was able to grow on beta-methylstyrene as a single carbon source(1). The degradation reaction mechanism followed beta-oxidation on the n-alkenyl side chain yielding phenylpropionaldehyde and benzoate, which were end metabolites because mineralization or further biotransformation could not be demonstrated(1). However, pure culture experiments provide little insight into the rate of biodegradation in soil or water(SRC).

Regulatory information

Regulatory InformationBenzene, 1-propenyl-: Does not have an individual approval but may be used under an appropriate group standard

Safety data

wgk
2
rtecs
DA8400500
ridadr
UN 2618 3/PG 3
hs_code
2902.90.9000
risk_code
10-37/38-41-43-51/53-65
Signal word
Danger

Chemistry & industry

Uses & manufacturing

UsesAn impurity of alpha-methylstyrene; [HSDB]
General Manufacturing Informationbeta-Methylstyrene is an impurity contained in alpha-methylstyrene at a concn of about 0.5% by weight(1).

Applications

Usesβ-Methylstyrene is a styrene derivative that is used as a chemical intermediate in the manufacture of plasticizers, resins and polymers. β-Methylstyrene is also produced from the combustion of methamp hetamine.

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
毕佳索(上海毕得医药科技股份有限公司)400-6005915 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]

Related reactions

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