ぎ酸ベンジル

Benzyl formate

HCID 7708CAS 104-57-4
部分構造検索類似構造を探す

基本情報

標準SMILES
O=COCc1ccccc1
InChIKey
UYWQUFXKFGHYNT-UHFFFAOYSA-N
分子式
C8H8O2
平均分子量
136.15 g/mol
単同位体質量
136.0524295

概要

Benzylformate is a carboxylic ester. It is functionally related to a benzyl alcohol.

名称と識別子

優先名称
Benzyl formate
IUPAC
benzyl formate
現地名
ぎ酸ベンジル
英語名
Benzyl formate
分子式
C8H8O2
分子量
136.15

名称と別名

Benzyl formate104-57-4Benzyl methanoatePhenylmethyl formateFormic acid, phenylmethyl esterBenzyl alcohol, formateFormic acid, benzyl esterFEMA No. 2145NSC-804979GJF97O0YDTXSID5059298RefChem:118869
名称をさらに表示
ぎ酸ベンジルベンジル=ホルマートベンジルフォ-メ-ト蟻酸ベンジルベンジルホルマートベンジルホルマート, 97%FEMA 2145jiasuanbianzhiNSC 8049BenzylformiatN-BENZYL FORMATEBenzylFormate>Benzyl methanoater
DTXCID7032846203-214-4FORMIC ACID BENZYL ESTERBenzyl formiatBenzylester kyseliny mravenciFormic acid-benzyl esterUNII-79GJF97O0YMFCD00014128

データベース識別子

CAS
104-57-4
PubChem CID
7708
DTXSID
DTXSID5059298
ChEBI
CHEBI:3057
UNII
79GJF97O0Y
EC Number
203-214-4
Nikkaji
J53.979A

物性

構造計算による物性

XLogP
1.6
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
3
重原子数
10

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Benzyl formate) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.082-1.092
Flavoring AgentsEU Flavoring substances

物理化学的性質

融点
3.6 ℃ · 3.6℃
沸点
203 °C · 203 °C(lit.)
比重(密度)
1.088 g/mL · 1.088 g/mL at 25 °C(lit.)
蒸気圧
1.69 hPa · 1.69hPa at 20℃
FEMA
2145 · 2145 | BENZYL FORMATE
屈折率
20 · n20/D 1.511(lit.)

化学的性質

化学的特性Benzyl formate has an intense, pleasant, floral-fruity odor and sweet taste reminiscent of apricot and pineapple.

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (> 99.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1737 reports by companies from 8 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 4 件

Chemical: Formic acid, phenylmethyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

Status: Active Update: 24-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16783

Formic acid, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Formic acid, phenylmethyl ester: Human health tier I assessment
Hazard Classes and CategoriesAcute Tox. 3 (> 99.9%)

安全データ

wgk
1
tsca
TSCA listed
rtecs
LQ5400000
ridadr
NA 1993 / PGIII
毒性
LD50 orl-rat: 1400 mg/kg FCTXAV 11,1019,73
hs_code
29151300

化学と産業

薬理情報

Cellular LocationsCytoplasm

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 InformationFormic acid, phenylmethyl ester: ACTIVE
応用分野 · 2 件

天然物の起源Reported found in the oil of Rosa rugosa, sour cherry, American cranberry, ligonberry, coffee, black tea, Agaricus mushroom, Ocimum basilicum, Bourbon vanilla and crowberry (Empetrum nigrum Coll.).

使用Solvent for cellulose esters; in perfumery.It has a very sweet taste, more fruity than floral, spicy Banana-type. It is used quite frequently in perfume compositions, for floral bases such as Jasmin, Gardenia, NeroIi, Hyacinth, Carnation, and Fougeres and used in flavour compositions for imitation: Apricot, Banana, Cherry, Chocolate, Honey, Liquor, Nut, Peach, Plum, Prune, Pineapple, etc. Concentrations are usually about 12-15 ppm in the finished product. In chewing gum, the concentration may be as high as 35 ppm.

調製方法

製造方法By heating a mixture of formic/acetic anhydride and benzyl alcohol to 50°C; by passing a mixture of formic acid and excess benzyl alcohol over a catalyst (ThO2 or TiO2) at high temperature.

上流・下流製品情報

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