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アントラニル酸ブチル

Butyl anthranilate

HCID 24433
ノート反応
基本情報概要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
7756-96-9
標準SMILES
CCCCOC(=O)c1ccccc1N
InChIKey
HUIYGGQINIVDNW-UHFFFAOYSA-N
分子式
C11H15NO2
平均分子量
193.24 g/mol
単同位体質量
193.11027872

概要

Butyl anthranilate is a dark brown liquid. Insoluble in water. (NTP, 1992)

名称と識別子

優先名称
Butyl anthranilate
IUPAC
butyl 2-aminobenzoate
現地名
アントラニル酸ブチル
英語名
Butyl anthranilate
分子式
C11H15NO2
分子量
193.24

名称と別名

BUTYL ANTHRANILATEButyl 2-aminobenzoaten-Butyl anthranilateButyl O-aminobenzoateBenzoic acid, 2-amino-, butyl estern-Butyl o-aminobenzoate2-Aminobenzoic acid butyl esterAnthranilic acid, butyl esterFEMA No. 2181CCRIS 4759DTXSID50246832-Aminobenzoic acid, butyl ester
名称をさらに表示
アントラニル酸ブチル2-アミノ安息香酸ブチルブチル=アントラニラートO-アミノ安息香酸ブチルFEMA 2181n-ButylesterButylanthranilatN-BUTYL 2-AMINOBENZOATEBUTYL ANTHRANILATE 99+%
EINECS 231-816-7UNII-73DAT3M81ONSC 40650973DAT3M81OAI3-03442NSC-406509DTXCID204683CHEBI:86192

データベース識別子

CAS
7756-96-9
PubChem CID
24433
DTXSID
DTXSID5024683
ChEMBL
CHEMBL1558498
ChEBI
CHEBI:86192
UNII
73DAT3M81O
EC Number
231-816-7
Nikkaji
J47.852K

物性

構造計算による物性

XLogP
3.5
極性表面積
52.3 Ų
水素結合供与体数
1
水素結合受容体数
3
回転可能結合数
5
重原子数
14
形式電荷
0
複雑度
182

実験および物理化学的性質

FragrancesFragrance Ingredient (Butyl anthranilate) -> IFRA transparency List
LogP3.630
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.067-1.073
Flavoring AgentsEU Flavoring substances
Solubility · 3 件

Insoluble (NTP, 1992)

Insoluble in water; Soluble in oils

Soluble (in ethanol)

Boiling Point · 3 件

360 °F at 760 mmHg (NTP, 1992)

303.00 °C. @ 760.00 mm Hg

303 °C

Melting Pointless than 32 °F (NTP, 1992)
Refractive Index1.539-1.545
Physical Description · 2 件

Butyl anthranilate is a dark brown liquid. Insoluble in water. (NTP, 1992)

A colourless or very pale straw-Coloured liquid; Mild sweet, fruity, floral aroma

物理化学的性質

融点
0 °C · <0 °C
沸点
303 °C · 303 °C(lit.)
比重(密度)
1.06 g/mL · 1.06 g/mL at 25 °C(lit.)
屈折率
20 · n20/D 1.545(lit.)
FEMA
2181 · 2181 | BUTYL ANTHRANILATE
闪点
230 °F · >230 °F
酸解離定数(Pka)
2.17 · 2.17±0.10(Predicted)
色
無色または非常に淡い麦わら色の液体。
臭い (Odor)
100 %で。プチグレイン · 100.00%で。プチグレイン プラム スイートグレープ フルーティ ワイン フローラル ベリー パウダリー
においのタイプ
フルーティーな
JECFA Number
1536 · 1536
安定性
安定性 空気と光に敏感。アルカリ、酸、強酸化剤とは相容れない。
主な用途
医薬品
化粧品成分の機能
香料
InChI
1S/C11H15NO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7H,2-3,8,12H2,1H3
InChIKey
HUIYGGQINIVDNW-UHFFFAOYSA-N
SMILES
CCCCOC(=O)c1ccccc1N
LogP
3.69 at · 3.69 at 23℃ and pH8.5
CAS データベース
7756 · 7756-96-9(CAS DataBase Reference)
EPAの化学物質情報
Butyl anthranilate (7756-96-9)

化学的性質

化学的特性Butyl anthranilate has a sweet, faint, fruit (plum, petigrain) note.

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 · 5 件

This chemical does not meet GHS hazard criteria for 66.9% (93 of 139) of all reports.

Warning

H302 (28.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 139 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 4 件

Chemical: Benzoic acid, 2-amino-, butyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

REACH registered substance: Butyl anthranilate (EC: 231-816-7)

Benzoic acid, 2-amino-, butyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Benzoic acid, 2-amino-, butyl ester: Human health tier I assessment
Fire HazardsFlash point data for this chemical are not available. It is probably combustible. (NTP, 1992)
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity Profile · 1 件

BUTYL ANTHRANILATE is an aminophenyl ester derivative. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides. 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 ReactionsSensitive to air and light. Insoluble in water. This compound will hydrolyze under high and low pH conditions. (NTP, 1992).
Hazard Classes and CategoriesAcute Tox. 4 (28.1%)

安全と保護具

Fire Fighting · 1 件

This compound is not very flammable but any fire involving this compound may produce dangerous vapors. You should evacuate the area. All firefighters should wear full-body protective clothing and use self-contained breathing apparatuses. You should extinguish any fires involving this chemical with a dry chemical, carbon dioxide, foam, or halon extinguisher. (NTP, 1992)

First Aid · 1 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 件

SMALL SPILLS AND LEAKAGE: If you spill this chemical, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1 件

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

安全データ

wgk
2
tsca
TSCA listed
rtecs
DG1527000
毒性
Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg
hs_code
2922493800
risk_code
22-36/37/38
化審法
(3)-1443
消防法
危-4-3-III
hazard_code
Xn
safety_code
26
hazard_class
IRRITANT
Hazard Classifications
Skin Irrit. 2Skin Sens. 1
ストレージクラス
10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsMembrane

用途と製造

Use Classification · 4 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationBenzoic acid, 2-amino-, butyl ester: ACTIVE

応用分野

天然物の起源Reported present in peppermint oil from Brazil, Achillea ageratum, tea and in apple aroma.

一般的な説明Dark brown liquid. Insoluble in water.

調製方法

製造方法Prepared by transesterification of methyl anthranilate (methyl 2-aminobenzoate) with n-butyl alcohol in the presence of HCl.

上流・下流製品情報

上流原料

1-ブタノールイサト酸無水物

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補足説明 · 1 件

定義ChEBI: A benzoate ester obtained by formal condensation of the carboxy group of anthranilic acid with the hydroxy group of butanol. Found in several fruit species, it is used as a flavouring and fragrance agent and also exhibits insect repellent properties.

関連反応

3 件
反応記録を作成
HRID 1105941 の反応式
HRID 1105941生成物としてuspto-grants-1982_01
HRID 2163564 の反応式
HRID 2163564生成物としてuspto-grants-1979_01
HRID 2163565 の反応式
HRID 2163565生成物としてuspto-grants-1979_01

化合物ノート

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このページの内容基本情報概要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