基本情報
- 標準SMILES
COc1ccc(C=O)cc1OC- InChIKey
WJUFSDZVCOTFON-UHFFFAOYSA-N- 分子式
- C9H10O3
- 平均分子量
- 166.17 g/mol
- 単同位体質量
- 166.06299418
概要
Veratraldehyde appears as needles or chunky light peach powder. Has an odor of vanilla beans. (NTP, 1992)
名称と識別子
- 優先名称
- Veratraldehyde
- IUPAC
- 3,4-dimethoxybenzaldehyde
- 現地名
- 3,4-ジメトキシベンズアルデヒド
- 英語名
- Veratraldehyde
- 分子式
- C9H10O3
- 分子量
- 166.17
名称と別名
名称をさらに表示
データベース識別子
- CAS
120-14-9- PubChem CID
- 8419
- DTXSID
DTXSID7026285- ChEMBL
CHEMBL1088937- ChEBI
CHEBI:17098- UNII
- UI88P68JZD
- EC Number
- 204-373-2
- Nikkaji
- J9.907D
物性
構造計算による物性
- XLogP
- 1.5
- 極性表面積
- 35.5 Ų
- 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
- 12
- 形式電荷
- 0
- 複雑度
- 147
実験および物理化学的性質
LogP
1.22
1.22
Solubility
less than 1 mg/mL at 72 °F (NTP, 1992)
6.32 mg/mL at 25 °C
insoluble in cold water; soluble in hot water oils
soluble (in ethanol)
Boiling Point
538 °F at 760 mmHg (NTP, 1992)
281.00 °C. @ 760.00 mm Hg
281 °C
281 °C @760 [mm Hg]
Melting Point
108 to 109 °F (NTP, 1992)
58 °C
Physical Description
Veratraldehyde appears as needles or chunky light peach powder. Has an odor of vanilla beans. (NTP, 1992)
Solid
white crystalline solid
物理化学的性質
- 融点
- 40 · 40-43 °C (lit.)
- 沸点
- 281 °C · 281 °C (lit.)
- 比重(密度)
- 1.1708 · 1.1708 (rough estimate)
- 蒸気圧
- 0.09 Pa · 0.09Pa at 24℃
- 屈折率
- 1.526 · 1.5260 (estimate)
- FEMA
- 3109 · 3109 | VERATRALDEHYDE
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- アルコール: 溶けやすい
- 外見
- 塊または溶融固体
- 色
- 白から黄色
- 比重
- 1.15 · 1.15 (liquid)
- 臭い (Odor)
- 10 %。甘いウッディバニラ · ジプロピレングリコール中10.00%。甘いウッディバニラ
- においのタイプ
- クリーミーな
- 由来生物
- synthetic
- 水溶解度
- 0.1 g/100 · <0.1 g/100 mL で 22 ºC
- Merck
- 14 · 14,9951
- JECFA Number
- 877 · 877
- BRN
- 473899 · 473899
- 安定性
- 安定。強塩基、強酸化剤とは相容れない。
- 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/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3
- InChIKey
- WJUFSDZVCOTFON-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1ccc(OC)c(OC)c1
- LogP
- 0.8 at · 0.8 at 25℃
- CAS データベース
- 120 · 120-14-9(CAS DataBase Reference)
- NISTの化学物質情報
- 3 · Benzaldehyde, 3,4-dimethoxy-(120-14-9)
- EPAの化学物質情報
- Veratraldehyde (120-14-9)
化学的性質
化学的特性Veratraldehyde is a crystalline solid (mp 44.5–45°C) with a woody, vanillalike odor. Veratraldehyde can be prepared by methylation of vanillin. It is used in oriental and warm, woody fragrances, as well as in flavor compositions for vanilla notes. It is an intermediate in, for example, the synthesis of pharmaceuticals.
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 1759 reports by companies from 13 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: Benzaldehyde, 3,4-dimethoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 15-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/20394
3,4-Dimethoxybenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Reactivity Profile
VERATRALDEHYDE is incompatible with strong oxidizing agents and strong bases. (NTP, 1992). VERATRALDEHYDE is an aldehyde. Aldehydes are readily oxidized to give carboxylic acids. Flammable and/or toxic gases are generated by the combination of aldehydes with azo, diazo compounds, dithiocarbamates, nitrides, and strong reducing agents. Aldehydes can react with air to give first peroxo acids, and ultimately carboxylic acids. These autoxidation reactions are activated by light, catalyzed by salts of transition metals, and are autocatalytic (catalyzed by the products of the reaction).
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute toxicity (Oral) - Category 4
安全と保護具
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Protective Action Criteria (PAC)
6.0 [mg/m3]
66 [mg/m3]
400 [mg/m3]
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
安全データ
- F
- 9-23
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- YX5088000
- 毒性
- LD50 orally in Rabbit: 2000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
- hs_code
- 29124900
- risk_code
- 22-38-36/37/38-36/38
- 化審法
- (3)-1203, (3)-2665
- hazard_code
- Xn,Xi
- safety_code
- 26-22-24/25-36
- Hazard Classifications
- Acute Tox. 4 OralSkin Irrit. 2
- ストレージクラス
- 11 - Combustible Solids
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
応用分野
用途香料,合成中間
天然物の起源Reported among the constituents of the essential oils of Cymbopogon javanensis and Eryngium poterium. Also reported found in raspberry, ginger, peppermint oil, Bourbon vanilla and mastic gum oil.
使用Veratraldehyde was used in the preparation of 4-chloromethyl-2-(dimethoxyphenyl)-1,3-dioxolane. It was used in the synthesis of (+)-lithospermic acid, having anti-HIV activity. It forms 1:1 inclusion complexes with cyclodextrins. It reacts with 3-acetyl-2,5-dimethythiophene to yield chalcone dye, (2E)-3-(3,4-Dimethoxyphenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one.
一般的な説明Needles or chunky light peach powder. Has an odor of vanilla beans.
調製方法
製造方法Prepared from vanillin by methylation of vanillin with dimethylsulfate under mildly alkaline conditions.
純化方法Crystallise the ether from diethyl ether, pet ether, CCl4 or toluene. [Beilstein 8 IV 1765.]
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