酢酸アミル

Amyl Acetate

HCID 12348CAS 628-63-7

基本情報

標準SMILES
CCCCCOC(C)=O
InChIKey
PGMYKACGEOXYJE-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

N-amyl acetate appears as a mixture of isomers. A clear colorless liquid with a banana-like odor. Flash point varies from 65 °F to 95 °F. Less dense (at 7.2 lb / gal) than water and slightly soluble in water. Hence floats on water. Vapors heavier than air.

名称と識別子

優先名称
Amyl Acetate
IUPAC
pentyl acetate
現地名
酢酸アミル
英語名
Amyl acetate
分子式
C7H14O2
分子量
130.18

名称と別名

Amyl acetatePentyl acetate628-63-7n-Amyl acetateN-PENTYL ACETATEAcetic acid, pentyl esterBirnenoelAmyl acetic ester1-Pentyl acetaten-Pentyl ethanoatePent-acetate 28Acetic acid, amyl ester
名称をさらに表示
酢酸アミルアミル=アセタートペンチル=アセタートビルネノエル酢酸ペンチルペント-アセタート28ペント-アセタートn-アミルアセタートアミルアセテ-ト酢酸N-ペンチル酢酸 n-アミル酢酸n-アミル酢酸N‐ペンチル酢酸 n - アミル酢酸n-ペンチル, 99%酢酸n-ペンチル【酢酸n-アミル】ACETIC ACID PENTYL ESTERn-amylPENTANYL ACETATEnormalAMYLACETATE,NATURAL
Amyl acetic etherAmylazetat1-Pentanol acetateOctan amyluAcetate d'amylePrimary amyl acetateHoliday Pet RepellentHoliday Repellent Dust

データベース識別子

CAS
628-63-7
PubChem CID
12348
DTXSID
DTXSID1027263
ChEMBL
CHEMBL47769
ChEBI
CHEBI:87362
UNII
92Q24NH7AS
EC Number
211-047-3
Nikkaji
J1.224F

物性

構造計算による物性

XLogP
1.9
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
5
重原子数
9

実験および物理化学的性質

Chemical ClassesFlammable agents - 3rd degree
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SolventsSolvents -> Esters (<C12)
Cosmetics · 2 件

Cosmetic ingredients (Amyl Acetate) -> CIR (Cosmetic Ingredient Review)

Solvent

SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Pentyl acetate) -> IFRA transparency List

物理化学的性質

融点
100 °C · −100 °C(lit.)
沸点
142 · 142-149 °C(lit.)
比重(密度)
0.876 g/mL · 0.876 g/mL at 25 °C(lit.)
蒸気密度
4.5 · 4.5 (vs air)
蒸気圧
4 mm · 4 mm Hg ( 20 °C)
屈折率
20 · n20/D 1.402(lit.)

化学的性質

化学的特性ペンチルアセテートは化学式であるC7H14O2を持つ有機化合物ですこの物質はアセテートエステルの一種であり主に香料や溶剤としての用途がありますペンチルアセテートの香りはリンゴのような甘くフルーティーな香りが特徴で食品や化粧品芳香剤など様々な製品の香り付けに使用されます

化学的特性All isomers of amyl acetate are highly flammable, colorless to yellow, watery liquids.

安全と法規制

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: Acetic acid, pentyl ester

Acetic acid, pentyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, pentyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Acetic acid, pentyl ester: HSNO Approval: HSR001083 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 InformationIMAP assessments - Acetic acid, pentyl ester: Human health tier I assessment
DOT LabelFlammable Liquid
Fire Hazards · 3 件

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

Flammable. Above 25 °C explosive vapour/air mixtures may be formed.

Fire PotentialDangerous fire hazard when exposed to heat or flame ... .
Health Hazards · 2 件

Irritation of eyes, nose and throat. Dizziness, nausea, headache. (USCG, 1999)

· May cause toxic effects if inhaled or absorbed through skin.

安全と保護具

Fire Fighting · 2 件

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

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.

Accidental Release Measures · 2 件

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 3 件

Excerpt from NIOSH Pocket Guide for n-Amyl acetate:

General First Aid:

(General first aid procedures)

Safe StorageFireproof. Separated from oxidants.
Firefighting HazardsVapors may travel long distances to ignition sources and flashback. Vapors in confined areas may explode when exposed to fire.

毒性情報

Body Burdenn-Amyl acetate was identified, not quantified, in human adipose tissue(1).
Target OrgansEyes, skin, respiratory system, central nervous system
Ecotoxicity Values · 2 件

LC50; Species: Chlorococcales (Green Algae Order); Conditions: freshwater, static; Concentration: 1300000 ug/L for 24 hr /formulation/

LC50; Species: Daphnia magna (Water Flea) age < or =24 hr; Conditions: freshwater, static, 20-22 °C; Concentration: 210000 ug/L for 24 hr /formulation/

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 34(SRC), determined from a structure estimation method(2), indicates that n-amyl acetate is expected to have very high mobility in soil(SRC). Volatilization of n-amyl acetate from moist soil surfaces is expected to be an important fate process(SRC) given a reported Henry's Law constant of 3.88X10-4 atm-cu m/mole(3). n-Amyl acetate is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 3.5 mm Hg at 25 °C(4). Biodegradation is expected to occur based upon a 5-day theoretical BOD of 31% using an acclimated mixed culture(5).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 34(SRC), determined from a structure estimation method(2), indicates that n-amyl acetate is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon a reported Henry's Law constant of 3.88X10-4 atm-cu m/mole(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 6 hours and 5.3 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 15(SRC), from its log Kow of 2.3(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is low(SRC). Biodegradation is expected to occur based upon 5-day theoretical BODs of 64% in fresh water and 35% in salt water(8) and a freshwater biodegradation half-life of 10 days determined from a river die-away test(9). Hydrolysis is expected to occur slowly based upon estimated hydrolysis half-lives of 2 years and 78 days at pH 7 and 8, respectively(10).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), n-amyl acetate, which has a vapor pressure of 3.5 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase n-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 51 hours(SRC), calculated from its rate constant of 7.55X10-12 cu cm/molecule-sec at 25 °C(3). n-Amyl acetate does not contain chromophores that absorb at wavelengths >290 nm(4) and therefore is not expected to be susceptible to direct photolysis by sunlight(SRC).

Food Survey Valuesn-Amyl acetate was identified, not quantified, in nectarines(1) apples(2,3) and kiwi fruit(4). n-Amyl acetate was identified, not quantified, in the volatile component of baked potatoes(5) and fried chicken(6).
Adverse EffectsNeurotoxin - Acute solvent syndrome

法規制情報

FDA RequirementsAmyl acetate is a indirect food additive for use only as a component of adhesives.
TSCA Requirements · 3 件

Section 8(a) of TSCA requires manufacturers of this chemical substance to report preliminary assessment information concerned with production, exposure, and use to EPA as cited in the preamble in 51 FR 41329. Effective date: 1/26/94; Reporting date: 3/28/94.

Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. n-Amyl acetate is included on this list. Effective date: 1/26/94; Sunset date: 6/30/98.

A testing consent order is in effect for amyl acetate for health effects testing. FR citation: 1/23/95.

FIFRA Requirements · 1 件

Residues of amyl acetate are exempted from the requirement of a tolerance when used in accordance with good agricultural practice as inert (or occasionally active) ingredients in pesticide formulations applied to growing crops or to raw agricultural commodities after harvest. Use: Solvent, cosolvent, attractant.

Atmospheric Standards · 1 件

This action promulgates standards of performance for equipment leaks of Volatile Organic Compounds (VOC) in the Synthetic Organic Chemical Manufacturing Industry (SOCMI). The intended effect of these standards is to require all newly constructed, modified, and reconstructed SOCMI process units to use the best demonstrated system of continuous emission reduction for equipment leaks of VOC, considering costs, non air quality health and environmental impact and energy requirements. Amyl acetates are produced, as an intermediate or final product, by process units covered under this subpart. /Amyl acetates/

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. The rule for determining when notification is required is stated in 40 CFR 302.4 (section IV. D.3.b).

Clean Water Act Requirements · 1 件

Amyl acetate is designated 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. This designation includes any isomers and hydrates, as well as any solutions and mixtures containing this substance.

安全データ

F
21
OEB
A
OEL
TWA: 100 ppm (525 mg/m3)
wgk
3
IDLA
1,000 ppm
tsca
TSCA listed

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 · 6 件

CIR ingredient: Amyl Acetate

Used as a solvent for surface coatings, photographic films, nail polish, printing inks, and fabric finishes; also used as a flavoring agent, an odorant, a dry cleaning agent, and an insecticide; [ACGIH]

Painting (Solvents) [Category: Paint]

Solvent for lacquers and paints, extraction of penicillin, photographic film, leather polishes, nail polish, warning odor, flavoring agent, printing and finishing fabrics, solvent for phosphors in fluorescent lamps.

USED IN PRE SPOTTING AND SPOTTING IN DRY CLEANING INDUSTRY; MANUFACTURE OF ARTIFICIAL FRUIT FLAVORING AGENTS, USED AS A VEHICLE FOR STIFFENING AGENT IN MANUFACTURE OF STRAW HATS.

Used as a solvent, cosolvent, and/or attractant in pesticide formulations.

U.S. Imports(1986) 29811 lb.
U.S. Production · 4 件

2023: 5,500,000 - <7,000,000 lb

Acetic acid, pentyl ester is listed as a High Production Volume (HPV) chemical (65FR81686). Chemicals listed as HPV were produced in or imported into the U.S. in >1 million pounds in 1990 and/or 1994. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B; 51FR21438).

Production volumes for non-confidential chemicals reported under the Inventory Update Rule. [Table#5172]

Production volume for non-confidential chemicals reported under the 2006 Inventory Update Rule. Chemical: Acetic acid, pentyl ester. Aggregated National Production Volume: 1 to < 10 million pounds.

Consumer UsesFragrance
Industry UsesSolvent
Methods of ManufacturingManufacturing involves esterification of the alcohol with acetic acid.
応用分野 · 5 件

解説酢酸とアミルアルコール(1-ペンタノール)のエステル。ナシに似た香気をもつ液体で、ナシ油ともいう。アミルアルコールに8種の異性体があるので、酢酸アミルにも同数の異性体が存在する酢酸アミル。沸点範囲120~146℃、比重0.870~0.880。食品用香料、ニトロセルロース、ラッカーなどの溶剤、セルロイド、接着剤の製造、織物用染料の溶剤などにも用いられる。

用途香料原料、溶剤

使用A colorless liquid made by adding sulfuric acid to a mixture of amyl alcohol and acetic acid with subsequent recovery by distillation. It is slightly soluble in water but insoluble in alcohol. Amyl acetate was used as one of the solvents in making celluloid film and as fuel for the Alteneck lamp, adopted as the standard light in sensitometry by the International Congress of Photography in 1889.

一般的な説明A mixture of isomers. A clear colorless liquid with a banana-like odor. Flash point varies from 65°F. to 95°F. Less dense (at 7.2 lb / gal) than water and slightly soluble in water. Hence floats on water. Vapors heavier than air.

使用用途酢酸アミルの主な使用用途は、溶剤、などが中心です。香料や織物用染料の溶剤、の製造、油絵具、ラッカー、ニトロセルロースの溶剤などがあります。写真フィルムなどのフィルム調剤、合成プラスチック材料のセルロイドなども用途です。このように、多岐にわたって工業的に活用されています。 また、模造真珠を作る際、を丸く珠にしたものに外層や中空の内側から吹き付ける液をパールエッセンスと呼びますが、酢酸アミルはこのような塗料液に用いられたりもします。その他、シミ抜き剤の成分として含まれる場合もあります。

調製方法 · 2 件

n-Amyl acetate is the produced by the esterification of N-amyl alcohol with acetic acid.

純化方法Shake the ester with saturated NaHCO3 solution until neutral, washed it with water, dry with MgSO4 and distil it. The ester has also been purfied by repeated fractional distillation through an efficient column or spinning band column. [Timmermann & Hennant-Roland J Chim Phys 52 223 1955, Mumford & Phillips J Chem Soc 75 1950, 1H NMR: Crawford & Foster Can J Phys 34 653 1956, Beilstein 2 IV 152.]

補足説明

定義本品は、酢酸(*)とアミルアルコールのエステルであり、次の式で表される。参照表示名称:酢酸

定義ChEBI: An acetate ester of pentanol.

関連反応

30 件

関連ノート

読み込み中…