基本情報
- 標準SMILES
COc1ccccc1OC- InChIKey
ABDKAPXRBAPSQN-UHFFFAOYSA-N- 分子式
- C8H10O2
- 平均分子量
- 138.16 g/mol
- 単同位体質量
- 138.06807956
概要
Veratrole is a dimethoxybenzene with the methoxy groups at ortho-positions. It has a role as a plant metabolite.
名称と識別子
- 優先名称
- Veratrole
- IUPAC
- 1,2-dimethoxybenzene
- 現地名
- 1,2-ジメトキシベンゼン
- 英語名
- 1,2-Dimethoxybenzene
- 分子式
- C8H10O2
- 分子量
- 138.16
名称と別名
名称をさらに表示
データベース識別子
- CAS
91-16-7- PubChem CID
- 7043
- DTXSID
DTXSID7047065- ChEMBL
CHEMBL1668603- ChEBI
CHEBI:59114- UNII
- 61WJZ2Q41I
- EC Number
- 202-045-3
- Nikkaji
- J4.334F
物性
構造計算による物性
- XLogP
- 1.6
- 極性表面積
- 18.5 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
- 2
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 81.3
実験および物理化学的性質
Density
1.082-1.086
1.081 @25 °C
Solubility
Insoluble in water
soluble (in ethanol)
Boiling Point
206.00 °C. @ 760.00 mm Hg
206-207 °C
206 °C @760 [mm Hg]
物理化学的性質
- 融点
- 15 °C · 15 °C(lit.)
- 沸点
- 206 · 206-207 °C(lit.)
- 比重(密度)
- 1.084 g/mL · 1.084 g/mL at 25 °C(lit.)
- 蒸気圧
- 0.63 hPa · 0.63 hPa (25 °C)
- FEMA
- 3799 · 3799 | 1,2-DIMETHOXYBENZENE
- 屈折率
- 20 · n20/D 1.533(lit.)
- 闪点
- 189 °F · 189 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 6.69 g/l · 6.69g/l 不溶
- 外見
- 粉
- 色
- ホワイト~クリーム
- 臭い (Odor)
- 1 %。甘いクリーミーバニラフェノールかび臭い · ジプロピレングリコール中1.00%。甘いクリーミーバニラフェノールかび臭い
- においのタイプ
- バニラ
- 由来生物
- synthetic
- 水溶解度
- アルコール、ジエチルエーテル、アセトン、メタノールに可溶。水にわずかに溶ける。
- 凝固点
- 21 to · 21.0 to 23.0 ℃
- Merck
- 14 · 14,9956
- JECFA Number
- 1248 · 1248
- BRN
- 1364621 · 1364621
- Dielectric constant
- 4.09 · 4.0899999999999999
- 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/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
- InChIKey
- ABDKAPXRBAPSQN-UHFFFAOYSA-N
- SMILES
- COc1ccccc1OC
- LogP
- 1.75 · 1.75-2.22 at 25℃
- CAS データベース
- 91 · 91-16-7(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · Benzene, 1,2-dimethoxy-(91-16-7)
- EPAの化学物質情報
- Veratrole (91-16-7)
化学的性質
化学的特性Colorless crystals or liquid. Soluble in alcohol and ether; slightly soluble in water.
安全と法規制
GHS分類
GHS Classification
Warning
H302 (100%): 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 1781 reports by companies from 5 notifications to the ECHA C&L Inventory.
Warning
H302: Harmful if swallowed [Warning Acute toxicity, oral]
危険有害性情報
Regulatory Information
Chemical: Benzene, 1,2-dimethoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzene, 1,2-dimethoxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 1,2-dimethoxy- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 19-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/11095
Veratrole: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute toxicity (Oral) - Category 4
安全と保護具
Protective Action Criteria (PAC)
2.7 [mg/m3]
29 [mg/m3]
180 [mg/m3]
安全データ
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- CZ6475000
- 毒性
- LD50 in rats, mice (mg/kg): 1360, 2020 orally (Jenner)
- hs_code
- 29093090
- risk_code
- 22-20/21/22
- 化審法
- (3)-582
- 消防法
- 危-4-3-III
- hazard_code
- Xn
- safety_code
- 36-23-24/25
- Hazard Classifications
- Acute Tox. 4 Oral
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Benzene, 1,2-dimethoxy-: ACTIVE
応用分野
用途医薬、メッキ薬等の合成原料。
用途医薬品またはメッキ薬などの原料
天然物の起源Reported present in asparagus (raw and cooked), bonito (dried), broccoli (cooked), cauliflower (cooked), cognac, endive, grape, Gruyere de Comte cheese, guava, leek (raw and heated), olive, peas, rhubarb, rice bran and vanilla extract.
使用1,2-Dimethoxybenzene was used to investigate the electroantennogram response of vine weevil, Otiorhynchus sulcatus to plant volatiles.
一般的な説明1,2-Dimethoxybenzene reacts with Li{N(SO2CF3)2} to yield molecular crystal [Li{N(SO2CF3)2}{C6H4(OCH3)2}2] having solid-state lithium ion conductivity. It is a potential pollinator attractant of the nocturnal moth Hadena bicruris.
調製方法
製造方法Prepared by methylation of pyrocatechol.1,2-Dimethoxybenzene can also be prepared from Catechol. The specific synthesis steps are as follows: Aqueous sodium hydroxide(40%,175 ml)is added dropwise during 3 hr at 18-22 to a well stirred mixture of catechol (50 g,0.45 mole),sodium hydrosulphite (20 g,0.115 mole),dimethyl sulphate (110 ml,146.63 g, 1.16 mole)and alcohol (150 ml).Ice (1 kg)is added to the reaction mixture and left overnight at room temperature.It is extracted with ether (2x 200 ml).The ether extract is washed with water,dried (anhydrous sodium sulphtate)and distilled.Veratrole is obtained as oil.Yield 52.75 g (84.1%).B.p.207°(1it.3b.p.207).
純化方法Steam distil veratrole, then fractionally distil it from BaO, CaH2 or Na. Crystallise it from *benzene or low-boiling pet ether at 0o. Fractionally crystallise it from its melt. Store it over anhydrous Na2SO4. [Beilstein 6 IV 5564.]
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: A dimethoxybenzene with the methoxy groups at ortho-positions.
関連反応
関連ノート
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