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ぎ酸 アミル

Pentyl formate

HCID 12529
ノート反応

データを補完しています。しばらくしてからページを更新すると最新の内容を表示できます

基本情報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
部分構造検索類似構造を探す

基本情報

CAS
638-49-3
標準SMILES
CCCCCOC=O
InChIKey
DIQMPQMYFZXDAX-UHFFFAOYSA-N
分子式
C6H12O2
平均分子量
116.16 g/mol
単同位体質量
116.08372962

名称と識別子

優先名称
Pentyl formate
IUPAC
pentyl formate
現地名
ぎ酸 アミル
英語名
AMYL FORMATE
分子式
C6H12O2
分子量
116.16

名称と別名

Pentyl formateAmyl formate638-49-3Formic acid, pentyl estern-Amyl formateN-PENTYL FORMATEn-Pentyl methanoateAmyl methanoatePentyl methanoatem-Pentyl formateFEMA No. 2068Formic Acid n-Amyl Ester
名称をさらに表示
ぎ酸 アミルぎ酸ペンチルぎ酸アミルアミル=ホルマートメタン酸ペンチルぎ酸n-アミルアミルフォ-メ-トぎ酸 n-アミル蟻酸アミル蟻酸ペンチルFEMA 2068AmylformiatamylformatesPentylformiatAmylFormate>1-pentylformate
MFCD00040440NSC-72023P46O2510D8Formic Acid Amyl Esterformic acid pentyl esterEINECS 211-340-6NSC 72023BRN 1743363

データベース識別子

CAS
638-49-3
PubChem CID
12529
DTXSID
DTXSID2047698
ChEBI
CHEBI:173428
UNII
P46O2510D8
EC Number
211-340-6
Nikkaji
J6.926D

物性

構造計算による物性補完中

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
8
形式電荷
0
複雑度
52

実験および物理化学的性質

Density0.881-0.887
Solubility · 2 件

miscible with alcohol, ether, most organic solvents

(in ethanol)

Flash Point79 °F (NFPA, 2010)
Boiling Point · 2 件

130.00 to 131.00 °C. @ 760.00 mm Hg

128-130 °C

Melting Point-73.5 °C
Refractive Index1.396-1.402
Physical Description · 4 件

N-amyl formate appears as a clear colorless liquid with a plum-like odor. Less dense than water and insoluble in water. Vapors are heavier than air.

Clear colorless liquid with an odor like plums; [CAMEO]

Liquid

colourless to pale yellow liquid with a fruit-like odour

Kovats Retention Index · 3 件

810;810;812;810;810;810;810;772;810;772

827;825;826;784;787;797;765;781;787;795;797;827

1187

物理化学的性質

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

Danger

H226: Flammable liquid and vapor [Warning Flammable liquids];H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P319, P337+P317, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Danger

危険有害性情報

Regulatory Information · 3 件

Chemical: Formic acid, pentyl ester

Status: Cease Manufacture Update: 05-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19992

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 - Formic acid, pentyl ester: Human health tier I assessment;IMAP assessments - Formic acid, pentyl ester: Environment tier I assessment
DOT LabelFlammable Liquid
Fire Hazards · 1 件

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:;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 the ground and collect in low or confined areas (sewers, basements, tanks, etc.). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with a (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 will float on water. (ERG, 2024)

化学と産業

薬理情報

Cellular LocationsCytoplasm;Extracellular

用途と製造

UsesUsed as a flavoring agent; [FDA]
Use Classification · 3 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationFormic acid, pentyl ester: ACTIVE
応用分野 · 4 件

用途食品フレーバー(果実臭)、香料原料

天然物の起源Identified in apple, strawberry, tomato, fried cured pork, cognac, honey and Pyrus malus

使用Solvent for cellulose esters, resins; solvent mixtures; films and coatings; perfume for leather; flavoring.

一般的な説明A clear colorless liquid with a plum-like odor. Flash point 79°F. Less dense than water and insoluble in water. Vapors are heavier than air.

調製方法

製造方法From n-amyl alcohol and formic acid in the presence of H2SO4

上流・下流製品情報

上流原料

一酸化炭素1-ペンタノール

下流製品

けい皮酸アミル

関連反応

1 件
反応記録を作成
HRID 2225044 の反応式
HRID 2225044生成物としてuspto-grants-2008_05

化合物ノート

読み込み中…

このページの内容基本情報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
融点
-73.5 ℃ · -73.5℃
沸点
132 °C · 132 °C (lit.)
比重(密度)
0.884 g/mL · 0.884 g/mL at 25 °C (lit.)
蒸気圧
70 hPa · 70 hPa (50 °C)
FEMA
2068 · 2068 | AMYL FORMATE
屈折率
20 · n20/D 1.399(lit.)
闪点
83 °F · 83 °F
貯蔵温度
30 °C · Store below +30°C.
外見
clear liquid
色
Colorless to Almost colorless
臭い (Odor)
10 %。パワフルで幻想的、フルーティー、アンリップバナナ、グリーン、アーシー · ジプロピレングリコール中10.00%。パワフルで幻想的、フルーティー、アンリップバナナ、グリーン、アーシー
においのタイプ
フルーティーな
爆発限界(explosive limit)
1.7 · 1.7-10%(V)
水溶解度
2.904 g/L · 2.904g/L(22℃)
JECFA Number
119 · 119
Henry's Law Constant
1.7 · 1.7×10-2 mol/(m3Pa) at 25℃, Brockbank (2013)
Dielectric constant
6.5 · 6.5(20℃)
化粧品成分の機能
香料
InChI
1S/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3
InChIKey
DIQMPQMYFZXDAX-UHFFFAOYSA-N
SMILES
O(CCCCC)C=O
LogP
2.786 at · 2.786 at 25℃
CAS データベース
638 · 638-49-3(CAS DataBase Reference)
EPAの化学物質情報
Formic acid, pentyl ester (638-49-3)
化学的性質 · 1 件

化学的特性Colorless liquid composed of a mixture of isomeric amyl formates with isoamyl formate in predominance. Plum-like odor. Less odoriferous and more active solvent than amyl acetate. It also has both a lower boiling point and a higher rate of evaporation. Miscible with oils, hydrocarbons, alcohols, ketones; slightly soluble in water.

Health Hazards · 1 件

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:;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 asphyxiation, especially when in closed or confined areas. Runoff from fire control or dilution water may cause environmental contamination. (ERG, 2024)

Hazards SummaryA mild skin irritant; [RTECS] Safe when used as a flavoring agent in food; [JECFA] An irritant; Targets the CNS, lungs, and kidney; [Sigma-Aldrich MSDS] See Ethyl formate.
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity AlertsHighly Flammable
Reactivity Profile · 1 件

N-AMYL FORMATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.

Air and Water ReactionsHighly flammable. Insoluble in water.
Hazard Classes and Categories · 5 件

Flam. Liq. 2 (15.6%);Flam. Liq. 3 (84.4%);Eye Irrit. 2 (100%);STOT SE 3 (100%)

Flammable liquid - category 3;Eye irritation - category 2;Specific target organ toxicity (single exposure) - category 3

Flammable liquids - Category 3

Flammable agents - 3rd degree

Flam. Liq. 3;STOT SE 3;Eye Irrit. 2

安全と保護具

Fire Fighting · 1 件

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:;CAUTION: The majority of these products have a very low flash point. Use of water spray when fighting fire may be inefficient.;SMALL FIRE: Dry chemical, CO2, water spray or alcohol-resistant foam. Do not use dry chemical extinguishers to control fires involving nitromethane (UN1261) or nitroethane (UN2842).;LARGE FIRE: Water spray, fog or alcohol-resistant foam. Avoid aiming straight or solid streams directly onto the product. If it can be done safely, move undamaged containers away from the area around the fire.;FIRE INVOLVING TANKS, RAIL TANK CARS OR HIGHWAY TANKS: Fight fire from maximum distance or use unmanned master stream devices or monitor nozzles. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks in direct contact with flames. For massive fire, use unmanned master stream devices or monitor nozzles; if this is impossible, withdraw from area and let fire burn. (ERG, 2024)

First Aid · 1 件

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:;Refer to the "General First Aid" section. Specific First Aid: Wash skin with soap and water. In case of burns, immediately cool affected skin for as long as possible with cold water. Do not remove clothing if adhering to skin. (ERG, 2024)

Nonfire Spill Response · 1 件

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:;ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. All equipment used when handling the product must be grounded. Do not touch or walk through spilled material. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. A vapor-suppressing foam may be used to reduce vapors. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. Use clean, non-sparking tools to collect absorbed material.;LARGE SPILL: Dike far ahead of liquid spill for later disposal. Water spray may reduce vapor, but may not prevent ignition in closed spaces. (ERG, 2024)

Isolation and Evacuation · 1 件

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:;IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area for at least 50 meters (150 feet) in all directions.;LARGE SPILL: Consider initial downwind evacuation for at least 300 meters (1000 feet).;FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)

Personal Protective Equipment (PPE) · 1 件

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:;Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing provides thermal protection but only limited chemical protection. (ERG, 2024)

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome

法規制情報

Regulatory Information · 3 件

Chemical: Formic acid, pentyl ester

Status: Cease Manufacture Update: 05-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19992

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.)

安全データ

wgk
2
tsca
TSCA listed
rtecs
LQ9370000
ridadr
UN 1109 3/PG 3
毒性
LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
hs_code
2915 13 00
risk_code
10-36/37
化審法
(2)-684
消防法
危-4-2-III
hazard_code
Xi
safety_code
24
hazard_class
3.2
packing_group
III
Hazard Classifications
Eye Irrit. 2Flam. Liq. 3STOT SE 3
ストレージクラス
3 - Flammable liquids
4-ヒドロキシ安息香酸アミル
n-オクタン酸アミル
3H-Imidazo[4,5-c]pyridine,3-ethyl-(9CI)