7-メトキシ-5-(2-プロペニル)-1,3-ベンゾジオキソール

4-メトキシ-6-(2-プロペニル)-1,3-ベンゾジオキソール · 6-アリル-4-メトキシ-1,3-ベンゾジオキソール · 7-メトキシ-5-(2-プロペニル)-1,3-ベンゾジオキソール · 4-メトキシ-6-アリル-1,3-ベンゾジオキソール · ミリスチシン · 4-メトキシ-6-(プロパ-2-エン-1-イル)-2H-1,3-ベンゾジオキソール · 1,3-Benzodioxole, 4-methoxy-6-(2-propenyl)- · Myristicine

https://huagongshe.com/ja/chemical/4276

識別子と物理属性

CAS No.	607-91-0
分子式	C11H12O3
平均分子量	192.21 g/mol
単同位体質量	192.07864424 g/mol
SMILES	C=CCc1cc(OC)c2c(c1)OCO2
InChIKey	BNWJOHGLIBDBOB-UHFFFAOYSA-N
PubChem CID	4276
ChEMBL	CHEMBL481044
ChEBI	CHEBI:68234
EC No.	210-146-9
DTXSID	DTXSID1025693
現地名	7-メトキシ-5-(2-プロペニル)-1,3-ベンゾジオキソール

化学・物理的性質

XLogP	2.9
極性表面積	27.7
水素結合供与体数	0
水素結合受容体数	3
回転可能結合数	3
重原子数	14
形式電荷	0
複雑度	205
物質分類	Biological Agents -> Plant Toxins
SpringerMaterials Properties	Boiling point
密度	1.1416 at 20 °C g/cu cm1.143-1.145d2020 1.1437
溶解度	Insoluble in water, slightly soluble in ethanol, soluble in ether and benzene.Practically insoluble to insoluble in waterSoluble (in ethanol)Soluble in acetone, ethanol and methanolinsoluble in water
沸点	276.5 °C171.00 to 173.00 °C. @ 40.00 mm Hg250 °Cbp40 173°
融点	<-20 °C< -20 °C-20℃
蒸気圧	0.00646 [mmHg]
屈折率	Index of refraction = 1.5403 at 20 °C/D1.539-1.541nD20 1.54032
Physical Description	Colorless liquid[Merck Index]Colourless oilWarm balsamic-woody aroma
Collision Cross Section	141.69 Å² [M+H]+ [CCS Type: DTMethod: stepped-field]140.8 Å² [M+H]+
Other Experimental Properties	0.183 kPa at 100 °C (1.3725 mm Hg)
貯蔵条件	2-8°C
外観・状態	油
色	クリア、ライトイエロー
臭い	100.00%で。スパイシーウォームバルサミコウッディ
においのタイプ	辛い
BRN	166218
ヘンリー定数	1.8×101 mol/(m3Pa) at 25℃, HSDB (2015)
安定性	Light Sensitive
主な用途	食品および飲料
InChI	1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3
InChIKey	BNWJOHGLIBDBOB-UHFFFAOYSA-N
SMILES	COc1cc(CC=C)cc2OCOc12
LogP（分配係数）	2.586 (est)
CAS データベース	607-91-0(CAS DataBase Reference)
NISTの化学物質情報	1,3-Benzodioxole, 4-methoxy-6-(2-propenyl)-(607-91-0)

化学的特性

ミリスチシンはナツメグジャーティパトリの種子から抽出される天然の有攵化合物で化学式C11H12O3を持ちますこの物質は香辛料として広く使用されるナツメグの主要な成分の一つであり独特な香りと味を提供しますしかしミリスチシンはその香りや味だけでなく薬理作用による影響でも注目されています

化学的特性

Crystalline phenolic ether with a strongodor.

安全性と法規制

GHS 分類	This chemical does not meet GHS hazard criteria for 90.3% (130 of 144) of all reports.Not ClassifiedAggregated GHS information provided per 144 reports by companies from 5 notifications to the ECHA C&L Inventory.
有害性の概要	Emergency treatment: Plants- nutmeg[HSDB] Toxicity occurs after ingestion of 1-3 whole nuts or 1-2 tablespoons of ground nutmegCNS symptoms predominate and may resemble the anticholinergic syndrome with flushing, dryness, tachycardia, hypertension, and delirium with resolution usually within 24 hoursHigher doses cause coma, and one fatal case has been reported[Goldfrank, p. 626] Effects in high-dose animal studies include general anesthesia and fatty liver degeneration[RTECS] An irritantTargets nerves[Sigma MSDS]
Hazard Classes and Categories	Not Classified
処分方法	SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air qualitypotential migration in soil or watereffects on animal, aquatic, and plant lifeand conformance with environmental and public health regulations.
相互作用	Simultaneous topical application of myristicin followed by paraoxon application, caused substantial incr in the toxicity of paraoxon. LD50 values indicated a 10-fold incr in paraoxon toxicity due to a topical application of myristicin at a sublethal dosage of 2 ug/fly.
健康影響	Myristicin has neurotoxic effects and hallucinogenic properties. (L1271)
環境中動態	TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 950(SRC), determined from a structure estimation method(2), indicates that myristicin is expected to have low mobility in soil(SRC). Volatilization of myristicin from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 5.4X10-7 atm-cu m/mole(SRC), using a fragment constant estimation method(3). Myristicin is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 6.5X10-3 mm Hg(SRC), determined from a fragment constant method(4). Biodegradation data were not available(SRC, 2007).

用途

日本薬局方収載「ニクズク」の確認試験用

説明

Myristicin is an alkenylbenzene present in small amounts in the essential oil of nutmeg that is reported to act as a serotonin receptor antagonist, a weak monamine oxidase inhibitor, and to produce hallucinogenic effects. Abuse of myristicin has led to fatal poisoning, which has prompted improved methods for HPLC determination of myristicin in human plasma. This product is intended for forensic and research purposes.

使用

A naturally occurring insecticide and acaricide with possible neurotoxic effects on neuroblastoma cells