StartseiteMCPWorkbenchSkills
StartseiteWorkbenchBenachrichtigungenMein Bereich
llms.txt · MCP-AnleitungDatenschutz · Nutzungsbedingungen · Supportv1.8.0
  1. Startseite
  2. /Verbindung

Xylol-α-ol

4-Methylbenzyl alcohol

HCID 11505
Neue NotizNeue ReaktionAnfrage stellen
Druckvorschau

Daten werden ergänzt – lade die Seite später neu, um den aktuellen Stand zu sehen

GrundinformationenÜberblickNamen und BezeichnerEigenschaftenSicherheit und RegulatorischesChemie und IndustrieZugehörige ReaktionenNotizen zur Verbindung
TeilstruktursucheÄhnliche Strukturen suchen

Grundinformationen

CAS
31831-37-5
Standard-SMILES
Cc1ccc(CO)cc1
InChIKey
KMTDMTZBNYGUNX-UHFFFAOYSA-N
Summenformel
C8H10O
Durchschnittliche Molmasse
122,16 g/mol
Monoisotopische Masse
122,07316494

Überblick

P-methyl benzyl alcohol appears as needles or off-white crystalline powder. (NTP, 1992)

Namen und Bezeichner

Bevorzugter Name
4-Methylbenzyl alcohol
IUPAC
(4-methylphenyl)methanol
Lokaler Name
Xylol-α-ol
Englischer Name
xylene-alpha-ol
Summenformel
C8H10O
Molmasse
122.1644

Namen und Synonyme

4-Methylbenzyl alcohol589-18-4(4-Methylphenyl)methanolp-TolylcarbinolP-METHYLBENZYL ALCOHOLBenzenemethanol, 4-methyl-4-Tolylcarbinol4-(Hydroxymethyl)toluenep-Toluyl alcohol4-methylbenzenemethanolalpha-Hydroxy-p-xyleneBenzyl alcohol, p-methyl-
Weitere Namen anzeigen
xylene-alpha-olar-Methylbenzenemethanol
p-Methylbenzylalcohol4-Methyl-benzenemethanol4-Methyl benzenemethanolDTXSID5025574DTXCID205574P-TOLUALCOHOLEXZ915A627P-TOLUIC ALCOHOL

Datenbank-Bezeichner

CAS
31831-37-5、589-18-4
PubChem CID
11505
DTXSID
DTXSID5025574
ChEMBL
CHEMBL90100
ChEBI
CHEBI:1895
UNII
EXZ915A627
EC Number
209-639-1、250-826-2
Nikkaji
J28.550A

Eigenschaften

Berechnete StruktureigenschaftenWird ergänzt

XLogP
1,6
Polarare Oberfläche (TPSA)
20,2 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
1
Frei drehbare Bindungen
1
Schwere Atome
9
Formalladung
0
Komplexität
72,6

Experimentelle und physikochemische Eigenschaften

PolymersOther Classes -> Alcohols and Polyols, Other
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP · 3 Einträge

log Kow = 1.58

1.580

1.59

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density · 2 Einträge

0.978 at 72 °F (NTP, 1992) - Less dense than water; will float

0.978 g/cu cm at 22 °C

Color/Form · 2 Einträge

Needles from ligroin

White crystalline powder

Solubility · 6 Einträge

1 to 10 mg/mL at 70.7 °F (NTP, 1992)

Very soluble in ether, ethanol

In water, 0.063 M (7,710 mg/L) at 25 °C

7710 mg/L @ 25 °C (exp)

Practically insoluble or insoluble in water

Soluble (in ethanol)

Boiling Point · 3 Einträge

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (16.4%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 287 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Benzenemethanol, 4-methyl-

Status: Active Update: 02-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25413

Benzenemethanol, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Fire HazardsFlash point data for this chemical are not available. It is probably combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: When heated to decomposition this compound emits acrid smoke and toxic fumes of carbon monoxide and carbon dioxide. (NTP, 1992)
Hazards Summary · 1 Eintrag

A severe skin irritant; [RTECS] A moderate to severe skin irritant in rabbits; No irritation or sensitization observed when tested at 4% in petrolatum on human volunteers; [HSDB] A skin and strong eye irritant; [Alfa Aesar MSDS] See Benzyl alcohol.

Reactive GroupAlcohols and Polyols

Chemie und Industrie

Pharmakologische Informationen

Metabolism/Metabolites · 2 Einträge

/OTHER TOXICITY INFORMATION/ Pulmonary metabolites of p-xylene, p-methylbenzyl alcohol (PMBA) and 2,5-dimethylphenol (DMP), were employed to investigate the divergent effects of p-xylene on pulmonary and hepatic metabolism. Rats were given PMBA, DMP, or 10% cremophore (control) ip daily for 3 days, and effects on hepatic and pulmonary microsomal metabolism were determined 12 hours later. Both PMBA and DMP mimic the decrease in pulmonary benzyloxyresorufin-O-debenzylase activity previously reported for p-xylene, but neither could account for the potent induction of cytochrome P450 in the liver. Only PMBA had a consistent effect on P450IIB apoprotein levels, decreasing them in both the liver and lung. These data suggest that PMBA may have a significant role in the inhibition of pulmonary P450 caused by p-xylene.

4-Methylbenzylalcohol is a known human metabolite of p-xylene.

Cellular LocationsCytoplasm

Verwendung und Herstellung

Uses · 3 Einträge

A pulmonary metabolite of para-xylene. [ChemIDplus] Used in fragrances, flavoring, and as a laboratory reagent; [HSDB]

Perfumery, flavoring dyes, laboratory reagent.

It is used mainly in fragrances... .

Methods of Manufacturingp-Tolyl alcohol is commercially prepared by reducing p-tolyl aldehyde.
Use Classification · 2 Einträge

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationBenzenemethanol, 4-methyl-: ACTIVE

Zugehörige Reaktionen

54
Reaktionsaufzeichnung erstellen
Reaktionsgleichung von HRID 13740
HRID 13740als Eduktuspto-grants-2010_06
Reaktionsgleichung von HRID 26457
HRID 26457als Eduktuspto-grants-1979_04
Reaktionsgleichung von HRID 74389
HRID 74389als Eduktuspto-grants-2014_09
Reaktionsgleichung von HRID 89140
HRID 89140als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaktionsgleichung von HRID 163130
HRID 163130als EduktTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
Reaktionsgleichung von HRID 167839
HRID 167839als EduktTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
Reaktionsgleichung von HRID 172051
HRID 172051als EduktTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
Reaktionsgleichung von HRID 229482
HRID 229482als Eduktuspto-grants-2009_07
Seite 1 von 7

Notizen zur Verbindung

Wird geladen…

Auf dieser SeiteGrundinformationenÜberblickNamen und BezeichnerEigenschaftenSicherheit und RegulatorischesChemie und IndustrieZugehörige ReaktionenNotizen zur Verbindung
Weitere Aktionen
Neue NotizNeue ReaktionAnfrage stellen

423 °F at 760 mmHg (NTP, 1992)

217 °C

217.00 to 218.00 °C. @ 760.00 mm Hg

DecompositionWhen heated to decomposition it emits acrid smoke and irritating fumes.
Melting Point · 3 Einträge

138 to 142 °F (NTP, 1992)

61.5 °C

61 - 62 °C

Vapor Pressure · 2 Einträge

0.01 [mmHg]

0.053 mm Hg at 25 °C

Physical Description · 4 Einträge

P-methyl benzyl alcohol appears as needles or off-white crystalline powder. (NTP, 1992)

White solid; [HSDB] White crystalline solid; [Alfa Aesar MSDS]

Solid

White solid; Weak floral aroma

Physikochemische Eigenschaften

EPA chemische Informationen
ar-Methylbenzenemethanol (31831-37-5)
Reactivity ProfileP-METHYL BENZYL ALCOHOL can react with acids, acid chlorides, acid anhydrides and oxidizing agents. (NTP, 1992)
Air and Water ReactionsSlightly soluble in water.
Hazard Classes and CategoriesSkin Irrit. 2 (16.4%)

Sicherheit und Schutzausrüstung

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 Eintrag

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 Eintrag

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Disposal Methods · 1 Eintrag

SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

Personal Protective Equipment (PPE) · 1 Eintrag

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

Toxikologische Informationen

Ecotoxicity ValuesEC50; Species: Tetrahymena pyriformis (Ciliate, GL-C strain); Conditions: freshwater, static; Concentration: 379800 ug/L for 48 hr (95% confidence interval: 305380-456640 ug/L); Effect: decreased population, population changes, general
Environmental Fate · 3 Einträge

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 32(SRC), determined from a water solubility of 7,710 mg/L(2) and a regression-derived equation(3), indicates that 4-methylbenzyl alcohol is expected to have very high mobility in soil(SRC). Volatilization of 4-methylbenzyl alcohol from moist soil surfaces is expected(SRC) given a Henry's Law constant of 1.1X10-6 atm-cu m/mole(SRC), derived from its vapor pressure, 0.53 mm Hg (4), and water solubility, 7,710 mg/L(2). 4-Methylbenzyl alcohol is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure. Biodegradation data were not available(SRC, 2008).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 32(SRC), determined from a water solubility of 7,710 mg/L(2) and a regression-derived equation(3), indicates that 4-methylbenzyl alcohol is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(4) based upon a Henry's Law constant estimated as 1.1X10-6 atm-cu m/mole(SRC), derived from its vapor pressure, 0.53 mm Hg(5), and water solubility, 7,710 mg/L(2). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 37 and 270 days, respectively(SRC). 4-Methylbenzyl alcohol is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(SRC). According to a classification scheme(6), an estimated BCF of 0.7(SRC), from its log Kow of 1.58(7) and a regression-derived equation(8), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Biodegradation data were not available(SRC, 2008).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 4-methylbenzyl alcohol, which has a vapor pressure of 0.53 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 4-methylbenzyl alcohol is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 1.6 days(SRC), calculated from its rate constant of 9.7X10-12 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). 4-Methylbenzyl alcohol is not expected to be susceptible to direct photolysis by sunlight(SRC), since benzyl alcohol, which has a similar structure, is not susceptible to direct photolysis by sunlight(4).

Food Survey Values · 1 Eintrag

The volatile components of different meats of a commonly consumed crab (Charybdis feriatus) in Asia were measured; 4-methylbenzyl alcohol concentrations were 3.2 and 38.5 ug/kg dry weight in the body and carapace, respectively(1). 4-Methylbenzyl alcohol was not detected in the legs and claws(1).

Ongoing Test Status · 1 Eintrag

The following link will take the user to the National Toxicology Program (NTP) Test Agent Search Results page, which tabulates all of the "Standard Toxicology & Carcinogenesis Studies", "Developmental Studies", and "Genetic Toxicity Studies" performed with this chemical. Clicking on the "Testing Status" link will take the user to the status (i.e., in review, in progress, in preparation, on test, completed, etc.) and results of all the studies that the NTP has done on this chemical.[Available from: http://ntp-apps.niehs.nih.gov/ntp_tox/index.cfm?fuseaction=ntpsearch.searchresults&searchterm=589-18-4]

Effluent Concentrations · 1 Eintrag

4-Methylbenzyl alcohol was measured at a concentration of 0.95 ug/cu m in the emissions of a municipal waste incineration plant(1). Concentrations of organic wastes were measured in observation wells after subsurface injection of organic wastes by a plant near Wilmington, NC; an average concentration of less than 0.5 mg/L DOC was reported for 4-methylbenzyl alcohol in 3 waste samples obtained during 1972-1973(2).

Soil Adsorption/Mobility · 1 Eintrag

The Koc of 4-methylbenzyl alcohol is estimated as 32(SRC), using a water solubility of 7,710 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 4-methylbenzyl alcohol is expected to have very high mobility in soil.

Human Toxicity Excerpts/HUMAN EXPOSURE STUDIES/ When tested at 4% in petrolatum, p-tolyl alcohol was not irritating and did not produce a sensitization reaction in human volunteers.
Artificial Pollution Sources4-Methylbenzyl alcohol's production and use in fragrances(1) may result in its release to the environment through various waste streams(SRC).
Environmental Bioconcentration · 1 Eintrag

An estimated BCF of 0.7 was calculated in fish for 4-methylbenzyl alcohol(SRC), using a log Kow of 1.58(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).

Volatilization from Water/Soil · 1 Eintrag

The Henry's Law constant for 4-methylbenzyl alcohol is estimated as 1.1X10-6 atm-cu m/mole(SRC) derived from its vapor pressure, 0.053 mm Hg(1), and water solubility, 7,710 mg/L(2). This Henry's Law constant indicates that 4-methylbenzyl alcohol is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 37 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 270 days(SRC). 4-Methylbenzyl alcohol's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 4-Methylbenzyl alcohol is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).

Non-Human Toxicity Excerpts · 3 Einträge

/LABORATORY ANIMALS: Acute Exposure/ p-Tolyl alcohol was moderately to severely irritating to intact or abraded rabbit skin when applied for 24 hr under occluded conditions.

/GENOTOXICITY/ p-Methyl benzyl alcohol was negative in Salmonella mutagenicity tests using strains TA 1535, TA 100, TA 97, TA 98 and TA 1537 with or without S-9 metabolic activation

/OTHER TOXICITY INFORMATION/ Pulmonary metabolites of p-xylene, p-methylbenzyl alcohol (PMBA) and 2,5-dimethylphenol (DMP), were employed to investigate the divergent effects of p-xylene on pulmonary and hepatic metabolism. Rats were given PMBA, DMP, or 10% cremophore (control) ip daily for 3 days, and effects on hepatic and pulmonary microsomal metabolism were determined 12 hours later. Both PMBA and DMP mimic the decrease in pulmonary benzyloxyresorufin-O-debenzylase activity previously reported for p-xylene, but neither could account for the potent induction of cytochrome P450 in the liver. Only PMBA had a consistent effect on P450IIB apoprotein levels, decreasing them in both the liver and lung. These data suggest that PMBA may have a significant role in the inhibition of pulmonary P450 caused by p-xylene.

Environmental Abiotic Degradation · 1 Eintrag

The rate constant for the vapor-phase reaction of 4-methylbenzyl alcohol with photochemically-produced hydroxyl radicals has been estimated as 9.7X10-12 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 1.6 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). 4-Methylbenzyl alcohol is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(2). 4-Methylbenzyl alcohol is not expected to be susceptible to direct photolysis by sunlight(SRC), since benzyl alcohol, which has a similar structure, is not susceptible to direct photolysis by sunlight(3).

Sicherheitsdaten

tsca
TSCA listed