2-メチル-1-ペンタノール

2-Methyl-1-pentanol

HCID 7745CAS 105-30-6

基本情報

標準SMILES
CCCC(C)CO
InChIKey
PFNHSEQQEPMLNI-UHFFFAOYSA-N
分子式
C6H14O
平均分子量
102.17 g/mol
単同位体質量
102.10446507

概要

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

名称と識別子

優先名称
2-Methyl-1-pentanol
IUPAC
2-methylpentan-1-ol
現地名
2-メチル-1-ペンタノール
英語名
2-METHYL-1-PENTANOL
分子式
C6H14O
分子量
102.17

名称と別名

2-METHYL-1-PENTANOL2-Methylpentan-1-ol105-30-61-Pentanol, 2-methyl-2-Methylpentanol-1sec-Amyl carbinol2-MPOHAmyl methyl alcoholDTXSID9026714U8933MB30HNSC-6250DTXCID906714
名称をさらに表示
2-メチル-1-ペンタノール2-メチルペンタン-1-オール2-メチルアミルアルコール1,3-ジメチルブタノール2-プロピルプロパノール2-methyl-pentan-1-ol2-Methyl-1-pensec-amylcarbinol2-PROPYLPROPANOL2-methyl-1-pentano2-Methyl-1-penmnol
RefChem:1063644203-285-1Isohexyl alcohol2-Methylpentanol(+-)-2-Methylpentanol2-Methyl-2-propylethanolMFCD000047452-Methylamyl Alcohol

データベース識別子

CAS
105-30-6
PubChem CID
7745
DTXSID
DTXSID9026714
ChEMBL
CHEMBL1569610
UNII
U8933MB30H
EC Number
203-285-1
Nikkaji
J49.947A

物性

構造計算による物性

XLogP
1.8
極性表面積
20.2 Ų
水素結合供与体数
1
水素結合受容体数
1
回転可能結合数
3
重原子数
7

実験および物理化学的性質

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

0.8263 @ 20 °C/4 °C

0.804 @25 °C

Color/FormCOLORLESS LIQUID
Solubility · 3 件

SOL IN ALCOHOL; ETHER; ACETONE

0.31% BY WEIGHT IN WATER

Water solubility = 6000 mg/L @ 25 °C.

Flash Point · 2 件

54 °C

129 °F (54 °C) (CLOSED CUP)

Boiling Point · 2 件

148 °C @ 760 MM HG

130 °C @760 [mm Hg]

物理化学的性質

融点
-48.42 °C · -48.42°C (estimate)
沸点
148 °C · 148 °C(lit.)
比重(密度)
0.824 g/mL · 0.824 g/mL at 25 °C(lit.)
蒸気密度
3.5 · 3.5 (vs air)
蒸気圧
1.5 mm · 1.5 mm Hg ( 20 °C)
屈折率
20 · n20/D 1.418(lit.)

化学的性質

化学的特性CLEAR COLOURLESS LIQUID

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Regulatory Information · 2 件

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 件

/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/

/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 件

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.

安全と保護具

Storage Conditions · 1 件

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 件

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 件

4.2 [mg/m3]

47 [mg/m3]

280 [mg/m3]

毒性情報

Environmental Fate · 3 件

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 件

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 件

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).

安全データ

wgk
3
tsca
TSCA listed
rtecs
SA7175000
ridadr
UN 1987 3/PG 3
毒性
LD50 orl-rat: 1410 mg/kg AMIHBC 10,61,54
hs_code
2905.14.5010

化学と産業

用途と製造

Uses · 3 件

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 件

(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 件

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 件

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.

応用分野 · 2 件

使用Solvent, intermediate.

一般的な説明Nonaqueous lipase-catalyzed kinetic resolution of racemic 2-methyl-1-pentanol in a continuously operated fixed bed reactor has been reported. Molar excess enthalpies of binary mixtures of 2-methyl-1-pentanol with n-hexane and its isomers has been measured in a flow microcalorimeter.

調製方法

2-Methyl-1-pentanol is prepared by the aldol condensation of propionaldehyde and subsequent hydrogenation of the intermediate 2-methyl-2-pentanol. Commercially, the methyl- 1-pentanols are rarely used alone but as amixture.

純化方法Dry the 1-pentanol with Na2SO4 and distil it. [Beilstein 1 IV 1713.]

関連反応

21 件

関連ノート

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