基本情報
- CAS
110-45-2- 標準SMILES
CC(C)CCOC=O- InChIKey
XKYICAQFSCFURC-UHFFFAOYSA-N- 分子式
- C6H12O2
- 平均分子量
- 116.16 g/mol
- 単同位体質量
- 116.08372962
概要
Isoamyl formate is the formate ester of isoamylol. It is functionally related to an isoamylol.
名称と識別子
- 優先名称
- Isoamyl formate
- IUPAC
- 3-methylbutyl formate
- 現地名
- ぎ酸イソアミル
- 英語名
- Isopentyl formate
- 分子式
- C6H12O2
- 分子量
- 116.16
名称と別名
Isopentyl formateISOAMYL FORMATE110-45-23-Methylbutyl formate1-Butanol, 3-methyl-, formate3-Methyl-1-butyl formateFEMA No. 20691-Butanol, 3-methyl-, 1-formateiso-Amyl FormateNSC 6530EINECS 203-769-2BRN 1739893
名称をさらに表示
ぎ酸イソアミルぎ酸イソペンチルイソアミル=ホルマートイソアミルフォ-メ-ト蟻酸イソアミルAMYL FORMATEFEMA 2069ISOAMYLFORMIATIsomyl Formatelsoamyl formateIsopentylformiatisoamylmethanoateIsoamylFormate>
3-Methyl-1-butanol 1-formateUNII-50L53EN043AI3-15291NSC-653050L53EN043ISOAMYL FORMATE [MI]ISOAMYL FORMATE [FCC]ISOAMYL FORMATE [FHFI]
データベース識別子
- CAS
110-45-2- PubChem CID
- 8052
- DTXSID
DTXSID00861734- ChEBI
CHEBI:31726- UNII
- 50L53EN043
- EC Number
- 203-769-2
- Nikkaji
- J1.973I
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
- 8
- 形式電荷
- 0
- 複雑度
- 59.5
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Isoamyl formate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.881-0.889
Flavoring AgentsEU Flavoring substances
Solubility
3.5 mg/mL at 25 °C
soluble in ethanol, most fixed oils and propylene glycol, slightly soluble in water, insoluble in glycerol
1ml in 40ml 60% ethanol (in ethanol)
Boiling Point
123.00 to 124.00 °C. @ 760.00 mm Hg
124 °C
Melting Point-93.5 °C
Refractive Index1.396-1.400
Physical Description
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 1650) of reports.
Danger
H225 (96.6%): Highly Flammable liquid and vapor [Danger Flammable liquids]
危険有害性情報
Regulatory Information
Chemical: 1-Butanol, 3-methyl-, formate
Regulation (EC) No 1831/2003 (amended)
1-Butanol, 3-methyl-, formate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 1-Butanol, 3-methyl-, formate: Human health tier I assessment
Hazard Classes and Categories
Flam. Liq. 2 (96.6%)
Flammable liquid - category 2
Flammable liquids - Category 2
Flam. Liq. 2
安全データ
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- NT0185000
- ridadr
- UN 1109 (AMYL FORMATES)
- 毒性
- LD50 orally in rats: 9840 mg/kg, P. M. Jenner et al., Food Cosmet. Toxicol. 2, 327 (1964)
- hs_code
- 29151300
- risk_code
- 10-36/37
- 化審法
- (2)-684
- 消防法
- 危-4-2-III
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
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 Information1-Butanol, 3-methyl-, 1-formate: ACTIVE
応用分野
用途リンゴ、オレンジ、レモン、イチゴなどのフレーバー用香料。
説明Isoamyl formate has a fruity, characteristic odor suggestive of black currant and plum with a corresponding sweet taste. May be prepared by reacting concentrated H2S04 over a mixture of isoamyl alcohols and sodium formate.
天然物の起源Reported found in apple, pineapple, strawberry, vinegar, Gruyere cheese, chicken fat, beer, cognac, rum, cider, port wine, tea, honey, avocado, plumcot, mango, quince and sea buckthorn (Hippophae rhamnoides L.)
使用Artificial fruit syrups.
調製方法
製造方法By reacting concentrated H2SO4 over a mixture of isoamyl alcohols and sodium formate.
純化方法The colourless liquid ester is soluble in 300 volumes of H2O and is soluble in common organic solvents. It is purified by repeated distillation using an efficient column at atmospheric pressure. [Beilstein 2 H 22, 2 I 18, 2 II 31, 2 III 43, 2 IV 30.]
上流・下流製品情報
上流原料
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