디메톡시톨루엔
3,5-Dimethoxytoluene
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기본 정보
- CAS
4179-19-5- 표준 SMILES
COc1cc(C)cc(OC)c1- InChIKey
RIZBLVRXRWHLFA-UHFFFAOYSA-N- 분자식
- C9H12O2
- 평균 분자량
- 152.19 g/mol
- 단동위원소 질량
- 152.08372962
개요
3,5-dimethoxytoluene is a member of the class of toluenes that is toluene in which the hydrogens at positions 3 and 5 have been replaced by methoxy groups. It is the major scent compound of many rose varieties. It has a role as a fragrance and a plant metabolite. It is a member of toluenes and a member of methoxybenzenes.
이름 및 식별자
- 우선 이름
- 3,5-Dimethoxytoluene
- IUPAC
- 1,3-dimethoxy-5-methylbenzene
- 현지명
- 디메톡시톨루엔
- 영어명
- 3,5-Dimethoxytoluene
- 분자식
- C9H12O2
- 분자량
- 152.19
이름 및 동의어
3,5-Dimethoxytoluene4179-19-51,3-Dimethoxy-5-methylbenzeneOrcinol dimethyl etherBenzene, 1,3-dimethoxy-5-methyl-5-Methylresorcinol dimethyl etherToluene, 3,5-dimethoxy-NSC-72352L7P9D5C5RGDTXSID8063339CHEBI:141217RefChem:91575
이름 더 보기
디메톡시톨루엔3,5-다이메톡시톨루엔SKL3053,5-Dimethoxytoluene,99%3,5-Dimethoxytoluene >3,5-DiMethoxytoluene, GC 98%1,3-dimethoxy-5-methyl-benzen3,5-Dimethoxy-1-methylbenzene
DTXCID0039988224-048-9MFCD000154353,5-dimethoxy toluene5-methyl-1,3-dimethoxybenzene1-Methyl-3,5-dimethoxybenzene1,3-dimethoxy-5-methyl-benzeneAKOS006222974
데이터베이스 식별자
- CAS
4179-19-5- PubChem CID
- 77844
- DTXSID
DTXSID8063339- ChEBI
CHEBI:141217- UNII
- L7P9D5C5RG
- EC Number
- 224-048-9
- Nikkaji
- J133.176K
물성
구조 계산 물성보충 중
- XLogP
- 2.2
- 극성 표면적
- 18.5 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 102
실험 및 물리화학적 성질
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (3,5-Dimethoxytoluene) -> IFRA transparency List
물리화학적 성질
- 녹는점
- 61 · 61-62 C
- 끓는 점
- 112 °C/17 · 112 °C/17 mmHg
- 밀도
- 1.04 · 1.04
- 굴절률
- 1.52 · 1.52
- 인화점
- 101 °C · 101 °C
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 클로로포름(소량으로 용해), 메탄올(소량으로 용해)
- 물리적 상태
- clear liquid
- 색상
- Colorless to Light orange to Yellow
- Specific Gravity
- 1.039 · 1.039
- 냄새
- Warm and sweet, nut-like, earthy-mossy odor
- BRN
- 2043558 · 2043558
- 화장품 원료 기능
- 향수
- InChI
- 1S/C9H12O2/c1-7-4-8(10-2)6-9(5-7)11-3/h4-6H,1-3H3
- InChIKey
- RIZBLVRXRWHLFA-UHFFFAOYSA-N
- SMILES
- COc1cc(C)cc(OC)c1
- LogP
- 2.897 · 2.897 (est)
- NIST
- 3 · 3,5-Dimethoxytoluene(4179-19-5)
- EPA
- 3 · 3,5-Dimethoxytoluene (4179-19-5)
화학적 성질
Clear colorless to yellow liquid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 0.2% (3 of 1420) of reports.
Warning
H315 (99.8%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1420 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzene, 1,3-dimethoxy-5-methyl-
Benzene, 1,3-dimethoxy-5-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzene, 1,3-dimethoxy-5-methyl-: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (99.8%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29093090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
Use ClassificationFragrance Ingredients
General Manufacturing InformationBenzene, 1,3-dimethoxy-5-methyl-: ACTIVE
응용 분야
용도3,5-Dimethoxytoluene (DMT) may be used in the synthesis of 3,5-dimethoxybenzoic acid by oxidation and 2-methoxy-6-methyl-1,4-benzoquinone by catalytic oxidation with hydrogen peroxide (H2O2)/methyltrioxorhenium (CH3ReO3) in dimethyl carbonate (DMC).
용도3,5-Dimethoxytoluene has been suggested for use in perfume compositions as supporting note for Oakmoss and Vetiver, and as a novel note in Chypre, Fougere and Oriental fragrance types.
일반 설명3,5-Dimethoxytoluene (DMT) is a methoxylated phenolic derivative. It is reported to be one of the main constituent of the floral volatiles in different rose varieties. It has been biosynthesized from orcinol by two successive methylation catalyzed by O-methyltransferases (OMTs). The features of its aerobic oxidation with metal/bromide catalysts have been investigated.
제조 방법
생산 방법3,5-Dimethoxytoluene can be produced from Orcinol in weak aqueous alkali with Dimethylsulfate at controlled temperature.
상·하류 제품 정보
상류 원료
하류 제품
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