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
名称をさらに表示
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
- 形式電荷
- 0
- 複雑度
- 35.2
実験および物理化学的性質
Density
0.8263 @ 20 °C/4 °C
0.804 @25 °C
Solubility
SOL IN ALCOHOL; ETHER; ACETONE
0.31% BY WEIGHT IN WATER
Water solubility = 6000 mg/L @ 25 °C.
Flash Point
54 °C
129 °F (54 °C) (CLOSED CUP)
Boiling Point
148 °C @ 760 MM HG
130 °C @760 [mm Hg]
Vapor Pressure
1.92 [mmHg]
Vapor pressure = 1.1 mm Hg @ 20 °C
1.92 mm Hg @ 25 °C /from experimentally-derived coefficients/
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.)
- 闪点
- 123 °F · 123 °F
- 貯蔵温度
- 2 · 2-8°C
- 酸解離定数(Pka)
- 15.05 · 15.05±0.10(Predicted)
- 外見
- 液体
- 色
- Colorless to Almost colorless
- 爆発限界(explosive limit)
- 9.6 % · 9.6%
- 水溶解度
- 5.96 g/L · 5.96g/L(25℃)
- 比熱容量
- 2.43 J/ · Cp(liquid): 2.43 J/(g·K), at 25℃
- BRN
- 1718974 · 1718974
- Henry's Law Constant
- 4.6 · 4.6×10-1 mol/(m3Pa) at 25℃, Plyasunov and Shock (2000)
- InChI
- 1S/C6H14O/c1-3-4-6(2)5-7/h6-7H,3-5H2,1-2H3
- InChIKey
- PFNHSEQQEPMLNI-UHFFFAOYSA-N
- SMILES
- CCCC(C)CO
- LogP
- 1.702 · 1.702 (est)
- CAS データベース
- 105 · 105-30-6(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · 2-Methyl-1-pentanol (105-30-6)
化学的性質
化学的特性CLEAR COLOURLESS LIQUID
安全と法規制
GHS分類
GHS Classification
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
Chemical: 1-Pentanol, 2-methyl-
2-methyl-1-pentanol: Does not have an individual approval but may be used under an appropriate group standard
DOT Emergency Guidelines
/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
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.
Shipment Methods and Regulations
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
UN 2053; Methyl amyl alcohol
IMO 3.3; Methyl amyl alcohol
安全と保護具
Storage Conditions
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
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)
4.2 [mg/m3]
47 [mg/m3]
280 [mg/m3]
毒性情報
Environmental Fate
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).
Soil Adsorption/Mobility
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).
Environmental Biodegradation
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
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
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
/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
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).
Environmental Fate/Exposure Summary
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)
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
- risk_code
- 10-22
- 化審法
- (2)-217
- 消防法
- 危-4-2-III
- hazard_code
- Xn
- safety_code
- 24/25
- hazard_class
- 3.2
- packing_group
- III
- Hazard Classifications
- Acute Tox. 4 OralFlam. Liq. 3
- ストレージクラス
- 3 - Flammable liquids
- 有毒物質データの
- 105-30-6(Hazardous Substances Data)
化学と産業
用途と製造
Uses
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
(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-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
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
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.]
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