ジヒドロカプシエイト

Dihydrocapsiate

HCID 9873754CAS 205687-03-2

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1cc(COC(=O)CCCCCCC(C)C)ccc1O
InChIKey: RBCYRZPENADQGZ-UHFFFAOYSA-N
分子式: C18H28O4
平均分子量: 308.4 g/mol
単同位体質量: 308.19875938

概要

Dihydrocapsiate is a member of phenols and a member of methoxybenzenes.

名称と識別子

優先名称: Dihydrocapsiate
IUPAC: (4-hydroxy-3-methoxyphenyl)methyl 8-methylnonanoate
現地名: ジヒドロカプシエイト
英語名: 8-Methylnonanoic acid (4-hydroxy-3-methoxyphenyl)methyl ester
分子式: C18H28O4
分子量: 308.41

名称と別名

dihydrocapsiate205687-03-2(4-HYDROXY-3-METHOXYPHENYL)METHYL 8-METHYLNONANOATENonanoic acid, 8-methyl-, (4-hydroxy-3-methoxyphenyl)methyl esterW2F7769AEUDTXSID80174576RefChem:133747DTXCID2097067859-192-74-Hydroxy-3-methoxybenzyl 8-methylnonanoateMFCD29917840UNII-W2F7769AEU

名称をさらに表示

8-メチルノナン酸3-メトキシ-4-ヒドロキシベンジル8-メチルノナン酸=4-ヒドロキシ-3-メトキシベンジルジヒドロカプシエイト(4-ヒドロキシ-3-メトキシフェニル)メチル 8-メチルノナノアート8-メチルノナン酸4-ヒドロキシ-3-メトキシベンジルジヒドロカプシアートDihydrocapsiate【5088】8-Methylnonanoic acid (4-hydroxy-3-methoxyphenyl)methyl este8-Methylnonanoic acid (4-hydroxy-3-methoxyphenyl)methyl esterNonanoic acid,8-methyl-, (4-hydroxy-3-methoxyphenyl)methyl ester

CCRIS 9424Vanillyl 8-methylnonanoateDihydrocapsiate (Standard)(4-hydroxy-3-methoxy-phenyl)methyl 8-methylnonanoateorb1689288SCHEMBL1585862CHEBI:174951RBCYRZPENADQGZ-UHFFFAOYSA-N

データベース識別子

CAS: 205687-03-2
PubChem CID: 9873754
DTXSID: DTXSID80174576
ChEBI: CHEBI:174951
UNII: W2F7769AEU
EC Number: 859-192-7
Nikkaji: J969.321A

物性

構造計算による物性

XLogP: 5
極性表面積: 55.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 11
重原子数: 22
形式電荷: 0
複雑度: 303

物理化学的性質

沸点: 413.6 · 413.6±30.0 °C(Predicted)
比重(密度): 1.038 · 1.038
貯蔵温度: -20 °C, · Store at -20°C, protect from light
酸解離定数(Pka): 9.51 · 9.51±0.20(Predicted)
外見: Liquid
色: Colorless to light yellow
主な用途: 洗浄剤化粧品フレーバーそして香料食品および飲料パーソナルケア
InChI: 1S/C18H28O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h10-12,14,19H,4-9,13H2,1-3H3
InChIKey: RBCYRZPENADQGZ-UHFFFAOYSA-N
SMILES: OC1=C(OC)C=C(COC(CCCCCCC(C)C)=O)C=C1
LogP: 5.094 · 5.094 (est)

安全と法規制

GHS分類

GHS Classification · 4 件

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

H413 (50%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P273, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory InformationRegulation (EC) No 258/1997

Hazard Classes and CategoriesAquatic Chronic 4 (50%)

安全データ

wgk: WGK 3
Hazard Classifications: Aquatic Chronic 4
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsMembrane

応用分野

使用Dihydrocapsiate, is a complex that is found in chili peppers which has been used in different biological studies to determine the inhibitory effects. This includes the studies performed on cytochrome P 450 3A4 in human liver microsomes.