基本情報
- CAS
542-55-2- 標準SMILES
CC(C)COC=O- InChIKey
AVMSWPWPYJVYKY-UHFFFAOYSA-N- 分子式
- C5H10O2
- 平均分子量
- 102.13 g/mol
- 単同位体質量
- 102.06807956
概要
Isobutyl formate appears as a colorless liquid. Less dense than water. Vapors heavier than air. Vapors may be narcotic and irritating in high concentrations. Used as a solvent and to make perfumes.
名称と識別子
- 優先名称
- Isobutyl formate
- IUPAC
- 2-methylpropyl formate
- 現地名
- ぎ酸イソブチル
- 英語名
- Isobutyl formate
- 分子式
- C5H10O2
- 分子量
- 102.13
名称と別名
ISOBUTYL FORMATE2-Methylpropyl formateFormic acid, 2-methylpropyl esterTetryl formateIsobutyl formate (natural)FEMA No. 2197NSC 6968UNII-6OCL1KXH0Q6OCL1KXH0QEINECS 208-818-1UN2393BRN 1738888
名称をさらに表示
ぎ酸イソブチル2-メチルプロピル=ホルマートテトリルホルマートイソブチル=ホルマートぎ酸2-メチルプロピルメタン酸イソブチルイソブチルフォ-メ-ト蟻酸イソブチルFEMA 2197tetrylformateTertyl formateIsobutyl forMatIsobutylFormate>Formic acid isobutyl
AI3-24240Isobutyl formate, 8CINSC-69682-Methylpropyl formate, 9CIISOBUTYL FORMATE [MI]ISOBUTYL FORMATE [FCC]ISOBUTYL FORMATE [FHFI]DTXSID7060257
データベース識別子
- CAS
542-55-2- PubChem CID
- 10957
- DTXSID
DTXSID7060257- ChEBI
CHEBI:173348- UNII
- 6OCL1KXH0Q
物性
構造計算による物性
- XLogP
- 1.5
- 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
- 3
- 重原子数
- 7
- 形式電荷
- 0
- 複雑度
- 50
実験および物理化学的性質
Chemical ClassesFlammable agents - 3rd degree
SolventsSolvents -> Esters (<C12)
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Isobutyl formate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.876-0.886
Flavoring AgentsEU Flavoring substances
Solubility
10.2 mg/mL at 25 °C
miscible with alcohol, ether; soluble in organic solvents; slightly soluble in water
(in ethanol)
Flash Pointless than 70 °F (NFPA, 2010)
Boiling Point
97.00 to 99.00 °C. @ 760.00 mm Hg
97-98.2 °C
Melting Point-95 °C
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
Danger
H225: Highly Flammable liquid and vapor [Danger Flammable liquids]
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)
This chemical does not meet GHS hazard criteria for 0.7% (11 of 1658) of reports.
Danger
H225 (97.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]
危険有害性情報
Regulatory Information
Chemical: Formic acid, 2-methylpropyl ester
Formic acid, 2-methylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard
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, 2-methylpropyl ester: Human health tier I assessment
DOT LabelFlammable Liquid
Fire Hazards
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.
Health Hazards
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
· May cause toxic effects if inhaled or absorbed through skin.
Hazards SummaryHigh vapor concentrations may cause irritation and narcotic effects; [CAMEO] Safe when used as a flavoring agent in food; [JECFA] May cause irritation; [Acros Organics MSDS]
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
UsesUsed as a solvent and to make perfumes; [CAMEO] Used as flavoring agent or adjuvant; [FDA]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationFormic acid, 2-methylpropyl ester: ACTIVE
応用分野
用途塗料?接着剤の溶剤、有機合成原料,食品添加物 (果物フレーバー)
説明Isobutyl formate has a fruity, ether-like odor and a sweet taste reminiscent of rum. Isobutyl formate may be prepared from isobutyl alcohol and carbon monoxide in the presence of sodium isobutylate at 110°C and 400 atm.
天然物の起源Reported found in pineapple, apple, vinegar, wheat bread, beer, cognac and rum.
使用Isobutyl Formate is a synthetic flavoring agent that is a stable, colorless liquid of fruity odor. storage should be in glass or tin containers. it is used in fruit flavors such as pear, raspberry, and other berry flavors with applications in beverages, ice cream, candy, and baked goods at 2–18 ppm.
一般的な説明A colorless liquid. Less dense than water. Flash point 60°F. Vapors heavier than air. Vapors may be narcotic and irritating in high concentrations. Used as a solvent and to make perfumes.
調製方法
From isobutyl alcohol and carbon monoxide in the presence of sodium isobutylate at 110°C and 400 atm
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