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2-Methyl-1-pentanol

HCID 178766039
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GrundinformationenÜberblickNamen und BezeichnerEigenschaftenSicherheit und RegulatorischesChemie und IndustrieZugehörige ReaktionenNotizen zur Verbindung
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Grundinformationen

CAS
17092-54-5
Standard-SMILES
CCCC(C)CO
InChIKey
PFNHSEQQEPMLNI-UHFFFAOYSA-N
Summenformel
C6H14O
Durchschnittliche Molmasse
102,17 g/mol

Überblick

2-methyl-1-pentanol has been reported in Nepeta nepetella and Patrinia villosa with data available.

Namen und Bezeichner

Bevorzugter Name
2-Methyl-1-pentanol
IUPAC
2-methylpentan-1-ol
Englischer Name
(+-)-2-Methylpentanol
Molmasse
0

Namen und Synonyme

2-METHYL-1-PENTANOL2-Methylpentan-1-ol105-30-61-Pentanol, 2-methyl-2-Methylpentanol-1sec-Amyl carbinol2-MPOHAmyl methyl alcoholDTXSID9026714U8933MB30HNSC-6250DTXCID906714
Weitere Namen anzeigen
RefChem:1063644203-285-1Isohexyl alcohol2-Methylpentanol(+-)-2-Methylpentanol2-Methyl-2-propylethanolMFCD000047452-Methylamyl Alcohol

Datenbank-Bezeichner

CAS
17092-54-5
ChEMBL
CHEMBL1569610
UNII
U8933MB30H
EC Number
203-285-1
Nikkaji
J49.947A

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,8
Polarare Oberfläche (TPSA)
20,2 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
1
Frei drehbare Bindungen
3
Schwere Atome
7
Formalladung
0
Komplexität
35,2

Experimentelle und physikochemische Eigenschaften

SolventsSolvents -> Alcohols (<C12)
Density · 2 Einträge

0.8263 @ 20 °C/4 °C

0.804 @25 °C

Color/FormCOLORLESS LIQUID
Solubility · 3 Einträge

SOL IN ALCOHOL; ETHER; ACETONE

0.31% BY WEIGHT IN WATER

Water solubility = 6000 mg/L @ 25 °C.

Flash Point · 2 Einträge

54 °C

129 °F (54 °C) (CLOSED CUP)

Boiling Point · 2 Einträge

148 °C @ 760 MM HG

130 °C @760 [mm Hg]

Vapor Density3.52 (AIR= 1)
Vapor Pressure · 3 Einträge

1.92 [mmHg]

Vapor pressure = 1.1 mm Hg @ 20 °C

1.92 mm Hg @ 25 °C /from experimentally-derived coefficients/

Refractive IndexINDEX OF REFRACTION: 1.4182 @ 20 °C/D; SADTLER REFERENCE NUMBER: 10607 (IR, PRISM)

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

Danger

H226 (54.1%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+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 74 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: 1-Pentanol, 2-methyl-

2-methyl-1-pentanol: 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 PotentialCOMBUSTIBLE
Hazards SummaryA skin, eye, nose, and throat irritant; [CHEMINFO] An irritant; May cause serious injury to eyes; [MSDSonline]
DOT Emergency Guidelines · 5 Einträge

/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Fire or Explosion: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with "P" may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water. /Hexanols/

Chemie und Industrie

Verwendung und Herstellung

Uses · 3 Einträge

Used as a solvent; as a solvent extender and solution viscosity reducer; [HSDB] Used as a chemical intermediate for plastics and other organic compounds; [CHEMINFO]

Solvent, intermediate

Useful as a solvent extender and solution viscosity reducer.

U.S. Production · 3 Einträge

(1972) PROBABLY GREATER THAN 4.54X10+5 GRAMS

(1975) PROBABLY GREATER THAN 4.54X10+5 GRAMS

About 900 tons of 2-methyl-1-pentanol was produced in 1990.

Methods of Manufacturing · 2 Einträge

2-Methyl-1-pentanol is prepared by aldol condensation of propionaldehyde and subsequent hydrogenation of the intermediate 2-methyl-2-pentenal.

2-Methylvaleraldehyde (hydrogenation)

General Manufacturing Information · 2 Einträge

1-Pentanol, 2-methyl-: ACTIVE

Because of its branching, 2-methyl-1-pentanol exhibits lower evaporation rates and lower volatility than 1-pentanol or "primary amyl alcohol", making 2-methyl-1-pentanol.

Anbieter1 Anbieter

HONEST JOY HOLDINGS LIMITED[email protected]

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Physical DescriptionColorless liquid; [HSDB]
Autoignition Temperature590 °F (310 °C)
Other Experimental PropertiesLiquid Molar Volume = 0.1235 cu m/kmol

/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Health: May cause toxic effects if inhaled or absorbed through skin. Inhalation or contact with material may irritate or burn skin and eyes. Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution. /Hexanols/

/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area for at least 50 meters (150 feet) in all directions. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate closed spaces before entering. /Hexanols/

/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection. /Hexanols/

For more DOT Emergency Guidelines (Complete) data for 2-METHYL-1-PENTANOL (8 total), please visit the HSDB record page.

NFPA Hazard Classification · 3 Einträge

0 - Materials that, under emergency conditions, would offer no hazard beyond that of ordinary combustible materials.

2 - Materials that must be moderately heated or exposed to relatively high ambient temperatures before ignition can occur. Materials would not under normal conditions form hazardous atmospheres with air, but under high ambient temperatures or under moderate heating could release vapor in sufficient quantities to produce hazardous atmospheres with air.

0 - Materials that in themselves are normally stable, even under fire conditions.

Hazard Classes and CategoriesFlam. Liq. 3 (54.1%)
Shipment Methods and Regulations · 3 Einträge

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.

Lower Explosive Limit (LEL)11000 [ppm]
Shipping Name/ Number DOT/UN/NA/IMO · 2 Einträge

UN 2053; Methyl amyl alcohol

IMO 3.3; Methyl amyl alcohol

Sicherheit und Schutzausrüstung

Storage Conditions · 1 Eintrag

MATERIALS WHICH ARE TOXIC AS STORED OR WHICH CAN DECOMPOSE INTO TOXIC COMPONENTS...SHOULD BE STORED IN A COOL WELL VENTILATED PLACE, OUT OF DIRECT RAYS OF THE SUN, AWAY FROM AREAS OF HIGH FIRE HAZARD, AND SHOULD BE PERIODICALLY INSPECTED... INCOMPATIBLE MATERIALS SHOULD BE ISOLATED...

Disposal Methods · 1 Eintrag

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.

Protective Action Criteria (PAC) · 3 Einträge

4.2 [mg/m3]

47 [mg/m3]

280 [mg/m3]

Toxikologische Informationen

Environmental Fate · 3 Einträge

TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 37(SRC), determined from a measured water solubility(2) and a recommended regression-derived equation(3), indicates that 2-methyl-1-pentanol will have very high mobility in soil(SRC). Biodegradation of this compound should be an important fate process(SRC). 2-Methyl-1-pentanol, at 2.0 mg of carbon/L, was inoculated with domestic sewage; 18, 55, 62 and 54% of the theorectical BOD was produced on day 2, 5, 20, and 30, respectively(4). Volatilization of 2-methyl-1-pentanol may be important from moist soil surfaces(SRC) given an estimated Henry's Law constant of 4.3X10-5 atm-cu m/mole(2,5,SRC), and from dry soil surfaces(SRC) based on a vapor pressure of 1.92 mm Hg at 25 °C, determined from experimentally-derived coefficients(5,SRC).

AQUATIC FATE: Based on a recommended classification scheme(1), an estimated Koc value of 37(SRC), determined from a measured water solubility(2) and a recommended regression-derived equation(3), indicates that 2-methyl-1-pentanol will not adsorb to suspended solids and sediment(SRC) in the water. Biodegradation of this compound should be an important fate process(SRC). 2-Methyl-1-pentanol, at 2.0 mg of carbon/L, was inoculated with domestic sewage; 18, 55, 62 and 54% of the theorectical BOD was produced on day 2, 5, 20, and 30, respectively(4). 2-Methyl-1-pentanol should volatilize from water surfaces based on an estimated Henry's Law constant of 4.3X10-5 atm-cu m/mole(SRC), calculated from experimental values for water solubility(2) and vapor pressure(5). Estimated half-lives for a model river and model lake are 1 and 10 days, respectively(3,SRC). An estimated BCF value of 5(3,SRC), calculated from the water solubility(2), suggests that 2-methyl-1-pentanol will not bioconcentrate in aquatic organisms(SRC), according to a recommended classification scheme(6).

ATMOSPHERIC FATE: According to a suggested classification scheme(1), a vapor pressure of 1.92 mm Hg at 25 °C(SRC), determined from experimentally-derived coefficients(2), indicates that 2-methyl-1-pentanol will mainly exist in the vapor phase in the ambient atmosphere. Vapor-phase 2-methyl-1-pentanol 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 about 1 day(3,SRC).

Adverse EffectsNeurotoxin - Acute solvent syndrome
Effluent Concentrations2-Methyl-1-pentanol was detected in 1 of 7 mixed household waste air samples and in 0 of 4 biodegradable waste air samples at unreported concentrations (at least 3 times the concentration found in control air samples)(1).
Soil Adsorption/Mobility · 1 Eintrag

The Koc of 2-methyl-1-pentanol is estimated as approximately 37(SRC), using a measured water solubility of 6000 mg/L(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that 2-methyl-1-pentanol has very high mobility in soil(SRC).

Artificial Pollution Sources2-Methyl-1-pentanol's production and use as a solvent extender and solution viscosity reducer(1) may result in its release to the environment through various waste streams(SRC).
Environmental Biodegradation · 1 Eintrag

2-Methyl-1-pentanol, at 2.0 mg of carbon/L, was inoculated with domestic sewage and the BOD measured; 18, 55, 62 and 54% of the theorectical BOD was produced on day 2, 5, 20, and 30, respectively, indicating that this compound is readily degraded(1).

Environmental Bioconcentration · 1 Eintrag

An estimated BCF value of 5 was calculated for 2-methyl-1-pentanol(SRC), using a measured water solubility of 6000 mg/L(1) and a recommended regression-derived equation(2). According to a recommended classification scheme(3), this BCF value suggests that bioconcentration in aquatic organisms will not be an important fate process(SRC).

Volatilization from Water/Soil · 1 Eintrag

The Henry's Law constant for 2-methyl-1-pentanol is estimated as 4.3X10-5 atm-cu m/mole(SRC) from its experimental values for vapor pressure, 1.92 mm Hg at 25 °C(1), and water solubility, 6000 mg/L at 25 °C(2). This value indicates that 2-methyl-1-pentanol will volatilize from water surfaces(3,SRC). 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) is estimated as approximately 24 hours(3,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 10 days(3,SRC). 2-Methyl-1-pentanol's vapor pressure(1) and Henry's Law constant(1,2,SRC) indicate that volatilization from dry and moist soil surfaces may occur(SRC).

Non-Human Toxicity Excerpts · 4 Einträge

/The most severe injuries rated 10/. 2-Methylpentanol-1 rated 8 on rabbit eyes.

Rated 8 for eye irritation /From table/

Rated 1 for skin irritation /From table/

Maximum inhalation exposure of saturated vapor with no mortality = 8 hours /Mixed primary isomers; from table/

Environmental Abiotic Degradation · 1 Eintrag

The rate constant for the vapor-phase reaction of 2-methyl-1-pentanol with photochemically produced hydroxyl radicals has been estimated as 10X10-12 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1,SRC). This corresponds to an atmospheric half-life of about 1 day at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1,SRC).

Probable Routes of Human ExposureNIOSH (NOES Survey 1981-1983) has statistically estimated that 7513 workers are potentially exposed to 2-methyl-1-pentanol in the USA(1). Occupational exposure to 2-methyl-1-pentanol may occur through respiratory an dermal routes(SRC).
Environmental Fate/Exposure Summary · 1 Eintrag

2-Methyl-1-pentanol's production and use as a solvent extender and solution viscosity reducer may result in its release to the environment through various waste streams. If released to the atmosphere, 2-methyl-1-pentanol will exist mainly in the vapor phase based on an experimental vapor pressure of 1.92 mm Hg at 25 °C. Vapor-phase 2-methyl-1-pentanol is degraded in the atmosphere by reaction with photochemically produced hydroxyl radicals with an estimated half-life of about 1.3 days. 2-Methyl-1-pentanol is expected to have very high mobility in soil based on an estimated Koc value of 37. With a water solubility of 6000 mg/L, this compound, under some environmental conditions, may leach in soil. Volatilization from dry soil surfaces may occur. Limited data indicate that 2-methyl-1-pentanol may readily biodegrade in both soil and water. 2-Methyl-1-pentanol, at 2.0 mg of carbon/L, was inoculated with domestic sewage; 18, 55, 62, 54% of the theoretical BOD was reached by day 2, 5, 20, and 30, respectively. 2-Methyl-1-pentanol may volatilize from water surfaces given an estimated Henry's Law constant of 4.3X10-5 atm-cu m/mole. Estimated half-lives for a model river and model lake are 1 and 10 days, respectively. Bioconcentration in aquatic organisms is not expected based on an estimated BCF value of 5. Exposure to 2-methyl-1-pentanol may occur occupationally during its production or use in the manufacture of other products. (SRC)