基本情報
- CAS
540-18-1- 標準SMILES
CCCCCOC(=O)CCC- InChIKey
CFNJLPHOBMVMNS-UHFFFAOYSA-N- 分子式
- C9H18O2
- 平均分子量
- 158.24 g/mol
- 単同位体質量
- 158.13067981
概要
N-amyl butyrate appears as a colorless liquid. Less dense than water. May emit acrid fumes and irritating smoke when burned. Used to make plastics.
名称と識別子
- 優先名称
- Amyl butyrate
- IUPAC
- pentyl butanoate
- 現地名
- 酪酸アミル
- 英語名
- AMYL BUTYRATE
- 分子式
- C9H18O2
- 分子量
- 158.24
名称と別名
Amyl butyratePENTYL BUTYRATEPentyl butanoate540-18-1n-Amyl butyrateButanoic acid, pentyl ester1-Pentyl butyrateAmyl butanoateButyric acid, pentyl estern-Pentyl n-butyraten-Pentyl butyrateFEMA No. 2059
名称をさらに表示
酪酸アミルアミル=ブチラート酪酸ペンチルブタン酸ペンチルペンチルブチラートｎ－酪酸アミルアミルブチレ-トN-酪酸N-ペンチルn-酪酸 n-アミルN‐酪酸N‐ペンチルペンチル ブタノアートｎ-酪酸ｎ-アミルFEMA 2059Pentylbutyratamylbutyratespentylbutanoate
DTXSID40416043Q2JP0VD8JNSC-7935DTXCID2021604CHEBI:87684RefChem:162875208-739-2n-Pentyl butanoate
データベース識別子
- CAS
540-18-1- PubChem CID
- 10890
- DTXSID
DTXSID4041604- ChEMBL
CHEMBL3183048
物性
構造計算による物性
- XLogP
- 2.7
- 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
- 7
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 99.7
実験および物理化学的性質
Chemical ClassesFlammable agents - 2nd degree
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesChemical diffusion
FragrancesFragrance Ingredient (Amyl butyrate) -> IFRA transparency List
LogP3.320
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.863-0.866
Flavoring AgentsEU Flavoring substances
Solubility
0.06 mg/mL at 20 °C
soluble in alcohol, ether
(in ethanol)
Flash Point135 °F (NFPA, 2010)
Boiling Point
185.00 to 187.00 °C. @ 760.00 mm Hg
185-186 °C
Melting Point
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
This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1286) of reports.
Warning
H226 (97%): 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)
Aggregated GHS information provided per 1286 reports by companies from 7 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Butanoic acid, pentyl ester
Butanoic acid, pentyl ester: HSNO Approval: HSR001243 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 - Butanoic acid, pentyl ester: Human health tier I assessment
DOT LabelFlammable Liquid
Fire HazardsExcerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
Health HazardsExcerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity AlertsHighly Flammable
Reactivity Profile
N-AMYL BUTYRATE 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.
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
Household ProductsInformation on 2 consumer products that contain Amyl Butyrate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, pentyl ester: ACTIVE
応用分野
用途香料原料。
天然物の起源Reported found in apple juice
使用Amyl Butyrate has been used in such flavors as apricot, pineapple, pear, plum, and sparingly in some perfume compositions.
一般的な説明A colorless liquid. Less dense than water. Flash point 135°F. Boiling point 370°F. May emit acrid fumes and irritating smoke when burned. Used to make plastics.
調製方法
製造方法From n-amyl alcohol and butyric acid in the presence of H2SO4.
上流・下流製品情報
上流原料
下流製品
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