アントラニル酸フェネチル

Phenethyl anthranilate

HCID 8615CAS 133-18-6

部分構造検索類似構造を探す

基本情報

標準SMILES: Nc1ccccc1C(=O)OCCc1ccccc1
InChIKey: PXWNBAGCFUDYBE-UHFFFAOYSA-N
分子式: C15H15NO2
平均分子量: 241.28 g/mol
単同位体質量: 241.11027872

概要

Phenethyl anthranilate is a colorless solid with an odor of grape and orange. Insoluble in water. (NTP, 1992)

名称と識別子

優先名称: Phenethyl anthranilate
IUPAC: 2-phenylethyl 2-aminobenzoate
現地名: アントラニル酸フェネチル
英語名: Phenylethyl Anthranilate
分子式: C15H15NO2
分子量: 241.29

名称と別名

PHENETHYL ANTHRANILATE2-Phenylethyl 2-aminobenzoatePhenylethyl anthranilateBenzylcarbinyl anthranilateBenzoic acid, 2-amino-, 2-phenylethyl esterAnthranilic acid, phenethyl ester2-Phenylethyl o-aminobenzoate2-Phenylethyl-o-aminobenzoatebeta-Phenethyl-o-aminobenzoateFEMA No. 2859NSC 66441CCRIS 4695

名称をさらに表示

アントラニル酸2-フェニルエチル2-アミノ安息香酸2-フェニルエチルアントラニル酸フェネチル2-アミノ安息香酸フェネチルフェネチルアントラニレ-トアンスラニル酸フェニルエチル2-フェニルエチル 2-アミノベンゾアートFEMA 2859Phenethylanthranilat2-Phenethyl anthranilatePHENYL ETHYL ANTHRANILATEbenzylcarbinylanthranilateB-PHENYLETHYL ANTHRANILATE2-PHENYLETHYL ANTHRANILATE

DTXSID5025861EINECS 205-098-0beta-Phenylethyl anthranilateUNII-8HBK71OD818HBK71OD81.beta.-Phenethyl-o-aminobenzoateAI3-36132Anthranilic acid, phenylethyl ester

データベース識別子

CAS: 133-18-6
PubChem CID: 8615
DTXSID: DTXSID5025861
ChEMBL: CHEMBL1488668
ChEBI: CHEBI:191913
UNII: 8HBK71OD81
EC Number: 205-098-0
Nikkaji: J10.045E

物性

構造計算による物性

XLogP: 4.2
極性表面積: 52.3 Å²
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: 18
形式電荷: 0
複雑度: 261

実験および物理化学的性質

FragrancesFragrance Ingredient (Phenylethyl anthranilate) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density1.14 at 77 °F (NTP, 1992) - Denser than water; will sink

Flavoring AgentsEU Flavoring substances

Solubility · 3 件

Insoluble (<1 mg/ml at 68.0 °F) (NTP, 1992)

Insoluble in water

Soluble (in ethanol)

Melting Point42 °C

物理化学的性質

融点: 39 · 39-44 °C(lit.)
沸点: 226 °C · 226 °C(lit.)
比重(密度): 1.0944 · 1.0944 (rough estimate)
屈折率: 1.52 · 1.5200 (estimate)
FEMA: 2859 · 2859 | PHENYLETHYL ANTHRANILATE
闪点: 230 °F · >230 °F
溶解性: Insoluble in water, soluble in alcohol and oils.
酸解離定数(Pka): 2.16 · 2.16±0.10(Predicted)
比重: 1.14 · 1.14 (liquid)
色: 白色から黄色の結晶
臭い (Odor): ブドウ臭
においのタイプ: 花柄
JECFA Number: 1543 · 1543
化粧品成分の機能: 香料
LogP: 4.06 · 4.06
EPAの化学物質情報: 2 · 2-Phenylethyl anthranilate (133-18-6)

化学的性質

化学的特性Pure phenethyl anthranilate is almost odorless. With other materials, it has a characteristic odor reminiscent of neroli and grapefruit odor with a sweet, grape and orange undertone. It has low stablility.

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 69.8% (90 of 129) of all reports.

Warning

H315 (30.2%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 129 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

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

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

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

Other Safety InformationIMAP assessments - Benzoic acid, 2-amino-, 2-phenylethyl ester: Human health tier I assessment

DOT LabelClass 9

Fire HazardsFlash point data are not available for this chemical, but it is probably combustible. (NTP, 1992)

Health HazardsSYMPTOMS: May cause skin irritation.

Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters

安全と保護具

Fire FightingFires involving this compound may be controlled with a dry chemical, carbon dioxide 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: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, 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 contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Isolation and EvacuationExcerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]:

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: CB3720000
ridadr: UN 3077 9/PG 3
毒性: skn-rbt 500 mg/24H MOD FCTXAV 14,659,76
risk_code: 36/37/38-50/53
hazard_code: Xi,N
safety_code: 26-37/39-60-61

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-, 2-phenylethyl ester: ACTIVE

応用分野 · 3 件

天然物の起源Has apparently not been reported to occur in nature.

使用Phenylethyl Anthranilate is a synthetic flavoring agent that is a stable, white to yellow crystal of grape and orange blossom odor. It should be stored in glass or polyethylene-lined containers. It is used for flavors such as grape and cherry in applications such as beverages, ice cream, candy, and baked goods at 2–6 ppm.

一般的な説明Colorless solid with an odor of grape and orange. Insoluble in water.

調製方法

製造方法By direct esterification of anthranilic acid with phenylethyl alcohol; pure material from phenylethyl alcohol plus isatoic anhydride; also from phenylethyl alcohol and methylanthranilate.

上流・下流製品情報

上流原料

2-フェニルエチルアルコールアントラニル酸

サプライヤー8 社

北京亿思研科技开发中心010-56645598 13366904824 · [email protected]

梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]

陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]

BOC Sciences[email protected]

山东小野化学股份有限公司0539-6362799 20）