3,4-디메톡시벤즈알데히드

Veratraldehyde

HCID 8419CAS 120-14-9

기본 정보

표준 SMILES
COc1ccc(C=O)cc1OC
InChIKey
WJUFSDZVCOTFON-UHFFFAOYSA-N
분자식
C9H10O3
평균 분자량
166.17 g/mol
단동위원소 질량
166.06299418

개요

Veratraldehyde appears as needles or chunky light peach powder. Has an odor of vanilla beans. (NTP, 1992)

이름 및 식별자

우선 이름
Veratraldehyde
IUPAC
3,4-dimethoxybenzaldehyde
현지명
3,4-디메톡시벤즈알데히드
영어명
Veratraldehyde
분자식
C9H10O3
분자량
166.17

이름 및 동의어

3,4-DimethoxybenzaldehydeVERATRALDEHYDE120-14-9Veratric aldehydeBenzaldehyde, 3,4-dimethoxy-Vanillin methyl etherVeratrum aldehydeVeratryl aldehydeVeratralp-Veratric aldehyde4-O-Methylvanillin3,4-Dimethoxybenzenecarbonal
이름 더 보기
3,4-다이메톡시벤즈알데하이드3,4-디메톡시벤즈알데히드베라트르알데하이드베라트르알데히드3,4-DIMETHOXYANILINE204-373-2FEMA 3109METHYL VANILLINMethyl vanilline
Protocatechualdehyde dimethyl etherProtocatechuic aldehyde dimethyl etherFEMA No. 3109DTXSID7026285UI88P68JZDNSC-8500NSC-24521DTXCID406285

데이터베이스 식별자

CAS
120-14-9
PubChem CID
8419
DTXSID
DTXSID7026285
ChEMBL
CHEMBL1088937
ChEBI
CHEBI:17098
UNII
UI88P68JZD
EC Number
204-373-2
Nikkaji
J9.907D

물성

구조 계산 물성

XLogP
1.5
극성 표면적
35.5 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
3
회전 가능 결합 수
3
무거운 원자 수
12

실험 및 물리화학적 성질

FragrancesFragrance Ingredient (Veratraldehyde) -> IFRA transparency List
LogP · 2건

1.22

1.22

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility · 4건

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)

Flash Pointgreater than 230 °F (NTP, 1992)

물리화학적 성질

녹는점
40 · 40-43 °C (lit.)
끓는 점
281 °C · 281 °C (lit.)
밀도
1.1708 · 1.1708 (rough estimate)
증기압
0.09 Pa · 0.09Pa at 24℃
굴절률
1.526 · 1.5260 (estimate)
FEMA
3109 · 3109 | VERATRALDEHYDE
화학적 성질 · 1건

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.

안전 및 규제

GHS 분류

GHS Classification · 6건

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]

유해성 정보

Regulatory Information · 4건

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

Fire HazardsThis compound is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Exposure to this compound may cause skin, eye, mucous membrane or upper respiratory tract irritation.
Reactive GroupAldehydes
Reactivity Profile · 1건

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).

Air and Water ReactionsInsoluble in water.

안전 및 보호

Fire FightingFires involving this compound may be controlled using a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1건

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 · 1건

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) · 3건

6.0 [mg/m3]

66 [mg/m3]

400 [mg/m3]

Personal Protective Equipment (PPE) · 1건

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)

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
YX5088000
독성
LD50 orally in Rabbit: 2000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
HS 번호
29124900
risk_code
22-38-36/37/38-36/38

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

Use Classification · 6건

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

General Manufacturing InformationBenzaldehyde, 3,4-dimethoxy-: ACTIVE
응용 분야 · 3건

출처Reported 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.

용도Veratraldehyde 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.

일반 설명Needles or chunky light peach powder. Has an odor of vanilla beans.

제조 방법

Prepared from vanillin by methylation of vanillin with dimethylsulfate under mildly alkaline conditions.

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
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南京一化生物科技有限公司13429882898; 13429882898
爱斯特(成都)生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

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