1,3,5-Trimethoxybenzene (HCID 69301)

개요

1,3,5-trimethoxybenzene is a methoxybenzene carrying methoxy groups at positions 1, 3 and 5. It has been found to be a biomarker of flavonoid consumption in humans. It has a role as a biomarker and a human xenobiotic metabolite.

이름 및 식별자

우선 이름: 1,3,5-Trimethoxybenzene
IUPAC: 1,3,5-trimethoxybenzene
현지명: 플로로글루시놀트라이메틸에터
영어명: 1,3,5-Trimethoxybenzene
분자식: C9H12O3
분자량: 168.19

이름 및 동의어

1,3,5-Trimethoxybenzene621-23-8Phloroglucinol trimethyl ethersym-TrimethoxybenzeneBenzene, 1,3,5-trimethoxy-1,3,5-TrimethyoxybenzeneDTXSID004596300VJI3VG3DNSC-90060DTXCID8025963CHEBI:31038RefChem:412646

이름 더 보기

플로로글루시놀트라이메틸에터2,4,6-Trimethoxybenzene1,3,5-Methoxybenzene1,3,5-Trimethoxybenzene Vetec(TM) reagent grade, 98%Phloroglucinol trimethyl ether, 3,5-Dimethoxyanisole1,3,5-TriMethoTRISMETHOXYBENZENE5-TriMethoxybenzene

210-673-4MFCD00008385Phloroglucinol Impurity 27NCGC00095239-011,3,5-Trimethoxybenzene (JAN)1,3,5-TRIMETHOXYBENZENE [JAN]CAS-621-23-8O,O,O-1,3,5-Trimethylresorcinol

데이터베이스 식별자

CAS: 621-23-8
PubChem CID: 69301
DTXSID: DTXSID0045963
ChEMBL: CHEMBL1605492
ChEBI: CHEBI:31038
UNII: 00VJI3VG3D
EC Number: 210-673-4
Nikkaji: J6.831D

물성

구조 계산 물성

XLogP: 2
극성 표면적: 27.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 91.2

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Ethers, Other

FragrancesFragrance Ingredient (Benzene, 1,_3,_5-_trimethoxy-) -> IFRA transparency List

Physical DescriptionWhite crystalline solid; [MSDSonline]

Collision Cross Section · 2건

126.27 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

130.6 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점: 50 · 50-53 °C (lit.)
끓는 점: 255 °C · 255 °C (lit.)
밀도: 1 · 1,126g/cm
굴절률: 1 · 1,533
인화점: 186 °F · 186 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 0.1 g/mL, · 메탄올: 0.1 g/mL, 투명, 무색
물리적 상태: 결정성 분말
색상: 흰색에서 크림색으로
수용성: 불용성
BRN: 1307993 · 1307993
화장품 원료 기능: 피부 컨디셔닝
InChI: 1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
InChIKey: LKUDPHPHKOZXCD-UHFFFAOYSA-N
SMILES: COc1cc(OC)cc(OC)c1
LogP: 1.605 · 1.605 (est)
NIST: 1 · 1,3,5-Trimethoxybenzene(621-23-8)
EPA: 1 · 1,3,5-Trimethoxybenzene (621-23-8)

화학적 성질

white to cream crystalline powder. Insoluble in water.

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 103 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationChemical: Benzene, 1,3,5-trimethoxy-

Other Safety InformationIMAP assessments - Benzene, 1,3,5-trimethoxy-: Human health tier I assessment

Hazards SummaryAn irritant; [MSDSonline]

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: DC2810000
ridadr: 1325
HS 번호: 29093090
risk_code: 22-20/21/22
hazard_code: Xn,F
safety_code: 24/25-36-26
포장분류: III
위험 등급: 4.1
위험 참고 사항: Flammable Solid/Harmful
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

MeSH Pharmacological ClassificationAgents that inhibit the actions of the parasympathetic nervous system. The major group of drugs used therapeutically for this purpose is the MUSCARINIC ANTAGONISTS.

용도 및 제조

Use ClassificationFragrance Ingredients

General Manufacturing InformationBenzene, 1,3,5-trimethoxy-: ACTIVE

응용 분야

용도1,3,5-Trimethoxybenzene is a major scent component of the Chinese rose odour. 1,3,5-Trimethoxybenzene is also a useful synthetic intermediate and is used to synthesize triaryl- and triheteroarylmethanes.

일반 설명1,3,5-Trimethoxybenzene effectively cleaves p-methoxybenzyl protecting group on various alcohols and acids. It is the major scent compound present in Chinese rose species.

상·하류 제품 정보

상류 원료

하류 제품

P276 드라코로딘 2′,4′,6′-트리메톡시아세토페논 1,2,3,6-테트라히드로-1-메틸-4-(2,4,6-트리메톡시페닐)-피리딘

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

추가 설명

정의ChEBI: 1,3,5-trimethoxybenzene is a methoxybenzene carrying methoxy groups at positions 1, 3 and 5. It has been found to be a biomarker of flavonoid consumption in humans. It has a role as a biomarker and a human xenobiotic metabolite.