Benzyl isovalerate (HCID 7651)

概要

Benzyl 3-methylbutanoate is a carboxylic ester. It is functionally related to a benzyl alcohol.

名称と識別子

優先名称: Benzyl isovalerate
IUPAC: benzyl 3-methylbutanoate
現地名: イソ吉草酸ベンジル
英語名: Benzyl isovalerate
分子式: C12H16O2
分子量: 192.25

名称と別名

Benzyl isovalerateBenzyl 3-methylbutanoate103-38-8Butanoic acid, 3-methyl-, phenylmethyl esterBenzyl isopentanoateBenzyl isovalerianateBenzyl 3-methylbutyrateISOVALERIC ACID, BENZYL ESTERBenzyl 3-methyl butyratePhenylmethyl 3-methylbutanoateIsopropyl acetic acid, benzyl esterIsopentanoic acid, phenylmethyl ester

名称をさらに表示

イソ吉草酸ベンジルベンジルイソバレレ-トベンジル 3-メチルブタノアート3-メチルブタン酸ベンジルFEMA 2151FEMA 2152BenzylisovaleratBENZYLISOVALERIANATBENZYL-3-METHYL BUTANOATEisovalericacid,benzylester

NSC 46124FEMA No. 2152Phenylmethyl isovalerateButanoic acid, 3-methyl-, phenylethyl esterIsovaleric acid-benzyl ester87UKH01DMABRN 2503435DTXSID1047603

データベース識別子

CAS: 103-38-8
PubChem CID: 7651
DTXSID: DTXSID1047603
ChEMBL: CHEMBL3184059
ChEBI: CHEBI:179904
UNII: 87UKH01DMA
EC Number: 203-106-7
Nikkaji: J36.795H

物性

構造計算による物性

XLogP: 3.3
極性表面積: 26.3 Å²
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: 5
重原子数: 14
形式電荷: 0
複雑度: 169

実験および物理化学的性質

SpringerMaterials PropertiesSurface tension

FragrancesFragrance Ingredient (Benzyl isovalerate) -> IFRA transparency List

LogP · 2 件

3.26

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

Flavoring AgentsEU Flavoring substances

Boiling Point116.00 °C. @ 9.00 mm Hg

物理化学的性質

沸点: 116 °C9 · 116 °C9 mm Hg(lit.)
比重(密度): 0.988 g/mL · 0.988 g/mL at 25 °C(lit.)
蒸気圧: 4.74 Pa · 4.74Pa at 25℃
FEMA: 2152 · 2152 | BENZYL ISOVALERATE
屈折率: 20 · n20/D 1.488(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Store at room temperature
外見: clear liquid
色: Colorless to Almost colorless
臭い (Odor): 100 %で。甘いフルーティーアップルパイナップルハーブ · 100.00%で。甘いフルーティーアップルパイナップルハーブ
においのタイプ: フルーティーな
由来生物: synthetic
水溶解度: 238.219 mg/L · 238.219mg/L at 30℃
JECFA Number: 845 · 845
主な用途: フレーバーそして香料
化粧品成分の機能: 香料
InChI: 1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKey: HVJKZICIMIWFCP-UHFFFAOYSA-N
SMILES: CC(C)CC(=O)OCc1ccccc1
LogP: 3.26 · 3.26
CAS データベース: 103 · 103-38-8(CAS DataBase Reference)
EPAの化学物質情報: 3 · Butanoic acid, 3-methyl-, phenylmethyl ester (103-38-8)

化学的性質

化学的特性BENZYL ISOVALERATE is a liquid with a heavy, floral odor, which is used in perfumery for oriental and heavy blossom odors.

化学性质ジャスミン様，バラ様

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 99.5% (1603 of 1611) of all reports.

Not Classified

Aggregated GHS information provided per 1611 reports by companies from 4 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 4 件

Chemical: Butanoic acid, 3-methyl-, phenylmethyl ester

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

REACH registered substance: Benzyl isovalerate (EC: 203-106-7)

Butanoic acid, 3-methyl-, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Butanoic acid, 3-methyl-, phenylmethyl ester: Human health tier I assessment

Hazard Classes and CategoriesNot Classified

安全データ

wgk: 2
tsca: TSCA listed
rtecs: NY1415000
毒性: Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg(Moreno, 1974).
hs_code: 29156000
risk_code: 36/38
safety_code: 24/25-37-26
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

General Manufacturing InformationButanoic acid, 3-methyl-, phenylmethyl ester: ACTIVE

応用分野 · 2 件

天然物の起源Reported found in cherimoya (Anonna cherimoli Mill.), sapodilla fruit and lambs’ lettuce (Valerianella locusta).

使用Sometimes used in perfume formulations for Oriental fragrance types - it blends well with Opopanax - in Rose bases, Fougercs, and in novelty-type fragrances (Tobaccoeffect, etc.). It is somewhat fresher-floral than the n-valerate. Used in flavour compositions for imitation Apple, Apricot, Banana, Cherry, Cheese, Pineapple, Raspberry, Walnut, etc. It is also suggested for use in Tobacco flavours. Concentrations are usually about 50 ppm in the finished product but may be as high as 200 ppm in chewing gum.

調製方法

製造方法May be prepared by esterification of isovaleric acid with benzyl alcohol.

上流・下流製品情報

上流原料

ベンジルアルコール

サプライヤー50 社

上海利卡斯实业有限公司19821976800 · [email protected]

南通润丰石油化工有限公司66017690 19952660367 · [email protected]

Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

イソ吉草酸ベンジル

基本情報

概要