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酢酸-s-ペンチル

2-Pentyl acetate

HCID 12278
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基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
53496-15-4
標準SMILES
CCCC(C)OC(C)=O
InChIKey
GQKZRWSUJHVIPE-UHFFFAOYSA-N
分子式
C7H14O2
平均分子量
130.18 g/mol
単同位体質量
130.09937969

概要

Sec-amyl acetate is a colorless to yellow watery liquid with a weak odor of bananas. Floats on water. Produces irritating vapor. (USCG, 1999)

名称と識別子

優先名称
2-Pentyl acetate
IUPAC
pentan-2-yl acetate
現地名
酢酸-s-ペンチル
英語名
2-METHYLBUTYL ACETATE
分子式
C7H14O2
分子量
130.18

名称と別名

1-Methylbutyl acetate2-PENTYL ACETATE626-38-0sec-Amyl acetate2-Pentanol, acetate2-Acetoxypentane2-pentanol acetate2-Pentanol, 2-acetateAcetic acid, 2-pentyl estersec-Pentyl acetatePentyl acetate, all isomersAcetic acid, sec-pentyl ester
名称をさらに表示
酢酸-s-ペンチルFEMA 3644S-PENTYLACETATE2-Pentyl acetate 99%METHYL-2-BUTYL-ACETATEdextro-sec-pentyl acetate2-PENTYL ACETATE 99% (GC)aceticacid,sec-pentylesterACETIC ACID 2-METHYLBUTYL ESTER1-Methylbutyl acetate, 2-Pentyl acetat, sec.-Pentyl acetat
HSDB 6291EINECS 210-946-8sek.Amylester kyseliny octovesek.Amylester kyseliny octove [Czech]BRN 1721249SEC-AMYL ETHANOATEB570113U4QPENT-2-YL ETHANOATE

データベース識別子

CAS
53496-15-4、626-38-0
PubChem CID
12278
DTXSID
DTXSID8052306
ChEBI
CHEBI:179996
UNII
B570113U4Q
EC Number
210-946-8、633-402-5
Nikkaji
J6.862D

物性

構造計算による物性

XLogP
1.8
極性表面積
26.3 Ų
水素結合供与体数
0
水素結合受容体数
2
回転可能結合数
4
重原子数
9
形式電荷
0
複雑度
88.9

実験および物理化学的性質

Chemical ClassesFlammable agents - 3rd degree
SolventsSolvents -> Esters (<C12)
LogP2.26
Odor · 3 件

Mild, nonresidual

Fruity

Mild odor.

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density · 6 件

0.861 to 0.866 at 68 °F (USCG, 1999)

0.862 to 0.866 at 20 °C/20 °C

Relative density (water = 1): 0.86

0.862-0.866

0.87

0.87

Flavoring AgentsEU Flavoring substances
Viscosity75 CENTIPOISE
Color/FormColorless liquid
Solubility · 6 件

Slight (NIOSH, 2024)

0.2 g/100 g water at 20 °C

Sol in alcohol, ether

In water, 1700 ppm at 25 °C

Solubility in water: poor

insoluble in water; partially soluble in heptane and triacetin

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 6 件

Warning

H226: Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Warning

H226 (> 99.9%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 4 件

Chemical: 2-Pentanol, acetate

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2-Pentanol, acetate: HSNO Approval: HSR001242 Approved with controls

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
DOT LabelFlammable Liquid
Fire Hazards · 2 件

Special Hazards of Combustion Products: When heated emits acrid fumes.

Flammable. Above 32 °C explosive vapour/air mixtures may be formed.

Fire Potential · 3 件

Flammable, high fire risk.

Contact with nitrates, strong oxidizers, strong alkalies, & strong acids may cause fires ... .

Fire hazard: dangerous, when exposed to heat or flame; can react with oxidizing materials.

Health Hazards · 1 件

INHALATION AND INGESTION: Irritates the mucous membrane, depresses the central nervous system, and is a narcotic. Damage to kidney, liver, and lung can occur. Ingestion may irritate gastro-intestinal tract. EYES: Irritation. Skin: Irritation. (USCG, 1999)

化学と産業

薬理情報

Biological Half-LifeNo reports found; [TDR, p. 95]
Cellular LocationsCytoplasm

用途と製造

Uses · 4 件

Used as a solvent for ethyl cellulose, nitrocellulose, printing inks; also used in the production of coatings and cements; [ACGIH]

Pulp and Paper Processing [Category: Industry]

It is used as a solvent for nitrocellulose & ethyl cellulose, celluloid products, cements, coated paper, lacquers, leather finishes, nail enamels, plastic wood, textile sizing & printing compounds. It is also used in the manufacture of artificial leather, linoleum, and washable wallpaper.

SOLVENT FOR CHLORINATED RUBBER; METALLIC PAINTS, FINE PERFUMES, PEARLESCENT COATINGS ON ARTIFICIAL PEARLS

U.S. Imports(1984) 6.85X10+7 g /AMYL ACETATE/
Methods of Manufacturing · 2 件

Esterification of sec-amyl alcohol & acetic acid.

Acetylation from the secondary amyl alcohols (pentanol-2 and pentanol-3).

Formulations/PreparationsPurity, ester content as amyl acetate, 85-88%. ... Grades: Technical.
Use Classification · 3 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information · 3 件

2-Pentanol, 2-acetate: ACTIVE

Acetic acid, sec-pentyl ester: ACTIVE

COMMERCIAL AMYL ACETATE IS A MIXTURE OF ISOMERS, THE COMPOSITIONS AND PROPERTIES DEPENDING UPON THE GRADE AND DERIVATION. THE PRINCIPAL ISOMERS ARE ISOAMYL, NORMAL, AND SECONDARY AMYL ACETATES. /COMMERCIAL AMYL ACETATE/

関連反応

1 件
反応記録を作成
HRID 1604133 の反応式
HRID 1604133生成物としてuspto-grants-1999_11

化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
その他の操作
ノートを作成反応を作成見積依頼を出す
Flash Point · 6 件

89 °F (USCG, 1999)

32 °C

32 °C (89 °F) closed cup

32 °C c.c.

89 °F

89 °F

Boiling Point · 6 件

271.4 °F at 760 mmHg (USCG, 1999)

130-131 °C

121 °C

135 °C

271 °F

249 °F

物理化学的性質

融点
-74.65 °C · -74.65°C (estimate)
沸点
138 °C741 · 138 °C741 mm Hg(lit.)
比重(密度)
0.876 g/mL · 0.876 g/mL at 25 °C(lit.)
屈折率
20 · n20/D 1.401(lit.)
闪点
95 °F · 95 °F
外見
liquid
水溶解度
1.896 g/L · 1.896g/L(20℃)
JECFA Number
1146 · 1146
InChI
1S/C7H14O2/c1-4-5-6(2)9-7(3)8/h6H,4-5H2,1-3H3
InChIKey
GQKZRWSUJHVIPE-UHFFFAOYSA-N
SMILES
O=C(C)OC(CCC)C
LogP
2.158 · 2.158 (est)
EPAの化学物質情報
Acetic acid, sec-pentyl ester (53496-15-4)
化学的性質 · 1 件

化学的特性2-Pentyl Acetate is a clear liquid that is soluble in water and alcohol and used as a flavoring and fragrance agent. It has a strong nutty, banana odor and a nutty, tropical taste. It finds application in foods requiring banana, herbal, hazelnut, peanut, orange, and wine flavors and fragrances.

Hazards Summary · 1 件

Esters may induce narcosis in animals, but workers' exposures are limited by irritating effects. See appendix in: [Dick RB, et al. Chemicals in the workplace: incorporating human neurobehavioral testing into the regulatory process. Am J Ind Med. 1998 May;33(5):439-53.] The pentyl acetates are sensory irritants in the work environment. At higher levels in animal experiments, they cause narcosis, hepatotoxicity, and developmental toxicity. [ACGIH]

DOT ID and Guide1104 129
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
EC ClassificationR: 10-66; S: (2)-23-25; Note: C
UN ClassificationUN Hazard Class: 3; UN Pack Group: III
Reactivity AlertsHighly Flammable

安全と保護具

Fire Fighting · 2 件

Fire Extinguishing Agents Not to Be Used: Water may be ineffective.

Use alcohol-resistant foam, powder, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.

First Aid Measures · 4 件

Fresh air, rest.

Remove contaminated clothes. Rinse skin with plenty of water or shower.

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

Rinse mouth. Give one or two glasses of water to drink.

First Aid · 2 件

Excerpt from NIOSH Pocket Guide for sec-Amyl acetate:

(General first aid procedures)

Safe StorageFireproof. Separated from strong oxidants.
Exposure Control and Personal Protection50.0 [ppm]
Fire Fighting Procedures · 2 件

If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped. Use water in flooding quantities as fog. Solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Use "alcohol" foam, carbon dioxide, or dry chemical. /Amyl acetate/

Respiratory protection for fire fighting: Self-contained breathing apparatus with a full facepiece operated in pressure-demand or other positive pressure mode.

Storage ConditionsClose tightly, and store in detached warehouse under full fire prevention control. /Isoamyl acetate/
Cleanup Methods · 4 件

1) Remove all sources of ignition. 2) Ventilate area of spill or leak. 3) For small quantities, absorb on paper towels. Evaporate in safe place (such as fume hood). Allow sufficient time for evaporating vapors to ... clear hood ductwork. Burn paper in suitable location away from combustible materials. Large quantities can be collected & atomized in suitable combustion chamber. sec-Amyl acetate should not be allowed to enter confined space, such as sewer ... .

Environmental consideration - Land spill: Dig a pit, pond, lagoon, or holding area to contain liquid or solid material. /SRP: If time permits, pits, ponds, lagoons, soak holes, or holding areas should be sealed with an impermeable flexible membrane liner./ Dike surface flow using soil, sand bags, foamed polyurethane, or foamed concrete. Apply fluorocarbon-water foam to diminish vapor and fire hazard. /Amyl acetate/

Environmental considerations - Water spill: Use natural barriers or oil spill control booms to limit spill motion. Use surface active agent (eg; detergent, soaps, alcohols) to compress and thicken spilled material. Inject "universal" gelling agent to solidify encircled spill and increase effectiveness of booms. If dissolved, apply activated carbon at ten times the spilled amount in region of 10 ppm or greater concn. Remove trapped material with suction hoses. Use mechanical dredges or lifts to remove immobilized masses of pollutants and precipitates. /Amyl acetate/

Environmental considerations - Air spill: Apply water spray or mist to knock down vapors. /Amyl acetate/

Nonfire Spill ResponseExcerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
Disposal Methods · 2 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.

Amyl acetate is a waste chemical stream constituent which may be subjected to ultimate disposal by controlled incineration. /Amyl acetate/

Spillage DisposalRemove all ignition sources. Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations.
Preventive Measures · 5 件

... A complete respiratory protection program should be instituted which incl regular training, maintenance, inspection, cleaning, & evaluation. ... Clothing wet with liq sec-amyl acetate should be placed in closed containers for storage until it can be discarded or until provision is made for removal of sec-amyl acetate ... . If clothing is to be laundered ... the person performing operation should be informed of ... hazardous properties. Any clothing which becomes wet with liq sec-amyl acetate should be removed ... & not reworn until sec-amyl acetate is removed ...

If material not on fire and not involved in fire: Keep sparks, flames, and other sources of ignition away. Keep material out of water sources and sewers. Build dikes to contain flow as necessary. Attempt to stop leak if without hazard. Use water spray to disperse vapors and dilute standing pools of liquid. Avoid breathing vapors. Keep upwind. Do not handle broken packages without protective equipment. /Amyl acetate/

The worker should immediately wash the skin when it becomes contaminated.

Work clothing that becomes wet should be immediately removed due to its flammability hazard.

SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.

毒性情報

Target OrgansEyes, skin, respiratory system, kidneys, liver, central nervous system
Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 400(SRC), determined from an estimated log Kow of 2.26(2,SRC) and a regression-derived equation(3), indicates that sec-amyl acetate is expected to have moderate mobility in soil(SRC). Volatilization of sec-amyl acetate from moist soil surfaces may be an important fate process(SRC) given an estimated Henry's Law constant of 7.9X10-4 atm-cu m/mole(SRC), using a fragment constant estimation method(4). The potential for volatilization of sec-amyl acetate from dry soil surfaces may exist(SRC) based on an estimated vapor pressure of 9.8 mm Hg(SRC), determined from a fragment constant method(5). Biodegradation of sec-amyl acetate may be important in soil(SRC), based upon biodegradation of 4-methyl-2-pentyl acetate, a structural analog of sec-amyl acetate, in aerobic screening tests(6).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 400(SRC), determined from an estimated log Kow of 2.26(2,SRC) and a regression-derived equation(3), indicates that some adsorption of sec-amyl acetate to suspended solids and sediment in water is expected(SRC). sec-Amyl acetate is expected to volatilize from water surfaces(3,SRC) based on an estimated Henry's Law constant of 7.9X10-4 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Estimated volatilization half-lives for a model river and model lake are 4.7 hours and 4.9 days, respectively(3,SRC). Volatilization may be attenuated by adsorption to suspended solids and sediment in the water column(SRC). According to a classification scheme(5), an estimated BCF of 11(3,SRC), from an estimated log Kow(2,SRC), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Estimated hydrolysis half-lives of 3.6 years and 130 days at pH values of 7 and 8, respectively(6), suggest that hydrolysis is not expected to be an important process(SRC). sec-Amyl acetate is expected to biodegrade in aquatic systems based upon its structural similarity to 4-methyl-2-pentyl acetate(SRC). In aerobic screening tests using an unacclimated sewage seed, 4-methyl-2-pentyl acetate reached 20, 87, 62 and 69% of its theoretical BOD in freshwater and 11, 22, 52, and 67% of its theoretical BOD in synthetic seawater after 5, 10, 15, and 20 days, respectively(7).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), sec-amyl acetate, which has an estimated vapor pressure of 9.8 mm Hg at 25 °C(2,SRC), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase sec-amyl acetate 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 2.4 days(3,SRC).

Adverse EffectsNeurotoxin - Acute solvent syndrome
Exposure Routes · 2 件

The substance can be absorbed into the body by inhalation of its vapour.

inhalation, ingestion, skin and/or eye contact

Signs and Symptoms · 4 件

Cough. Dizziness. Drowsiness. Headache. Sore throat.

Dry skin. Redness.

Redness. Pain.

irritation eyes, skin, nose; narcosis; dermatitis; possible kidney, liver injury; possible central nervous system depression

Medical Surveillance · 1 件

Kidney disease: ... the importance of this organ in elimination of toxic substances justifies special consideration in those with impaired renal function. Chronic resp disease: in those persons with impaired pulmonary function, esp those with obstructive airway diseases, the breathing of sec-amyl acetate might cause exacerbation of symptoms due to its irritant properties. Liver disease: ... the importance of this organ in biotransformation & detoxification of foreign substances should be considered before exposing persons with impaired liver function. Skin disease: sec-amyl acetate is a defatting agent & can cause dermatitis on prolonged exposure. Persons with pre-existing skin disorders may be more susceptible to effects of this agent. Periodic Medical Exam: Any employee developing ... listed conditions should be referred for further medical exam.

Soil Adsorption/Mobility · 1 件

The Koc of sec-amyl acetate is estimated as approximately 400(SRC), using an estimated log Kow of 2.26(1,SRC) and a regression-derived equation(2,SRC). According to a classification scheme(3), this estimated Koc value suggests that sec-amyl acetate is expected to have moderate mobility in soil(SRC).

Human Toxicity Excerpts · 5 件

Irritation of eyes & upper resp tract is first response to vapor ... & may occur at concn above 300 ppm. At very high concn there may be depression of CNS ... .

Chronic worker exposure caused upper resp & /CNS depressant/ effects.

sec-Amyl acetate can affect the body if it is inhaled, comes in contact with eyes or skin, or is swallowed.

Secondary amyl acetate is thought to be qualitatively (and perhaps quantitatively) similar in toxicity to /isoamyl acetate/.

For more Human Toxicity Excerpts (Complete) data for 2-PENTYL ACETATE (6 total), please visit the HSDB record page.

Fish/Seafood Concentrationssec-Amyl acetate was tentatively identified as a volatile compound in rotten mussels at a concentration of 0.36 ug/g wet weight(1).
Artificial Pollution Sources · 1 件

sec-Amyl acetate's production and use as a solvent for nitrocellulose and ethyl cellulose, cements, coated paper, lacquers, leather finishes, nail enamels, plastic wood, textile sizing, and printing compounds(1) may result in its release to the environment through various waste streams(SRC).

Environmental Biodegradation · 1 件

Biodegradation data on sec-amyl acetate were not available(SRC). However in aerobic screening tests using an unacclimated sewage seed, 4-methyl-2-pentyl acetate reached 20, 87, 62 and 69% of its theoretical BOD after 5, 10, 15, and 20 days, respectively in freshwater(1). In aerobic screening tests using synthetic seawater with added raw wastewater, 4-methyl-2-pentyl acetate reached 11, 22, 52, and 67% of its theoretical BOD after 5, 10, 15, and 20 days, respectively(1). Based upon the structural similarity of sec-amyl acetate to 4-methyl-2-pentyl acetate, biodegradation of sec-amyl acetate is expected to be an important fate process(SRC).

Environmental Bioconcentration · 1 件

An estimated BCF of 11 was calculated for sec-amyl acetate(SRC), using an estimated log Kow of 2.26(1,SRC) 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).

法規制情報

CERCLA Reportable Quantities · 1 件

Persons in charge of vessels or facilities are required to notify the National Response Center (NRC) immediately, when there is a release of this designated hazardous substance, in an amount equal to or greater than its reportable quantity of 5000 lb or 2270 kg. The toll free number of the NRC is (800) 424-8802; In the Washington D.C. metropolitan area (202) 426-2675. The rule for determining when notification is required is stated in 40 CFR 302.4 (section IV. D.3.b).

Clean Water Act RequirementsDesignated as a hazardous substance under section 311(b)(2)(A) of the Federal Water Pollution Control Act and further regulated by the Clean Water Act Amendments of 1977 and 1978. These regulations apply to discharges of this substance.

安全データ

wgk
1
tsca
TSCA listed
rtecs
EL5466666
ridadr
UN 1104 3/PG 3
risk_code
10-66
safety_code
23-25-16
hazard_class
3.2
packing_group
III
Hazard Classifications
Flam. Liq. 3
ストレージクラス
3 - Flammable liquids
応用分野 · 2 件

使用It is used as a solvent for nitrocellulose & ethyl cellulose, celluloid products, cements, coated paper, lacquers, leather finishes, nail enamels, plastic wood, textile sizing & printing compounds. It is also used in the manufacture of artificial leather, linoleum, and washable wallpaper.

一般的な説明Sec-amyl acetate is a colorless to yellow watery liquid with a weak odor of bananas. Floats on water. Produces irritating vapor.

調製方法

製造方法Esterification of sec-amyl alcohol with acetic acid or acetylation of secondary amyl alcohols (pentanol-2 and pentanol-3).

上流・下流製品情報

上流原料

2-ペンタノール3-ペンタノール酢酸(S)-(+)-2-ペンタノール