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
이름 더 보기
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
- 형식 전하
- 0
- 복잡도
- 147
실험 및 물리화학적 성질
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
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
- 인화점
- 230 °F · >230 °F
- 저장 조건
- 2 · 2-8°C
- 용해도
- 알코올: 자유롭게 용해됨
- 물리적 상태
- 덩어리 또는 융합된 고체
- 색상
- 흰색에서 노란색으로
- Specific Gravity
- 1.15 · 1.15 (liquid)
- 냄새
- 10 % · 디프로필렌 글리콜 중 10.00%. 달콤한 우디 바닐라
- 냄새 유형
- 크림 같은
- 생물학적 소스
- synthetic
- 수용성
- 22 · 22&C에서 <0.1g/100mL
- Merck
- 14 · 14,9951
- JECFA Number
- 877 · 877
- BRN
- 473899 · 473899
- 안정성
- 안정적인. 강염기, 강산화제와 호환되지 않습니다.
- 주요 응용
- 향료 및 향
- 화장품 원료 기능
- 향수
- 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℃
- NIST
- 3 · Benzaldehyde, 3,4-dimethoxy-(120-14-9)
- EPA
- Veratraldehyde (120-14-9)
화학적 성질
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
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
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
안전 및 보호
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)
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
- hazard_code
- Xn,Xi
- safety_code
- 26-22-24/25-36
- 기존화학 물질
- KE-11032
- F 고인화성물질
- 9-23
- Hazard Classifications
- Acute Tox. 4 OralSkin Irrit. 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
용도 및 제조
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
응용 분야
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.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
관련 반응
연결된 노트
불러오는 중…