3,4-디메틸벤즈알데히드
3,4-Dimethylbenzaldehyde
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기본 정보
- CAS
5973-71-7- 표준 SMILES
Cc1ccc(C=O)cc1C- InChIKey
POQJHLBMLVTHAU-UHFFFAOYSA-N- 분자식
- C9H10O
- 평균 분자량
- 134.17 g/mol
- 단동위원소 질량
- 134.07316494
개요
3,4-Dimethylbenzaldehyde is a carbonyl compound.
이름 및 식별자
- 우선 이름
- 3,4-Dimethylbenzaldehyde
- IUPAC
- 3,4-dimethylbenzaldehyde
- 현지명
- 3,4-디메틸벤즈알데히드
- 영어명
- 3,4-Dimethylbenzaldehyde
- 분자식
- C9H10O
- 분자량
- 134.18
이름 및 동의어
3,4-DIMETHYLBENZALDEHYDE5973-71-7Benzaldehyde, 3,4-dimethyl-16G1J12ARBDTXSID2041626DTXCID0021626DMB-aldehydeRefChem:91207227-770-24-Formyl-o-xyleneMFCD000166123,4-DiMethyl-Benzaldehyde
이름 더 보기
3,4-디메틸벤즈알데히드3,4-Dimethyl34 DMB3,4-dimethyl-benzaldehyd3,4-dimethyl-benzadehydeDIMETHYLBENZALDEHYDE,3,4-3,4-demethyylbenzaldehyde
3,4 dimethyl benzaldehyde3,4-di-methylbenzaldehydeAKOS009075842EN300-22064o-Xylene-4-carboxaldehydeUNII-16G1J12ARBEINECS 227-770-23,4-Dimethyl benzaldehyde
데이터베이스 식별자
- CAS
5973-71-7- PubChem CID
- 22278
- DTXSID
DTXSID2041626- ChEMBL
CHEMBL3187739- ChEBI
CHEBI:167406- UNII
- 16G1J12ARB
- EC Number
- 227-770-2
- Nikkaji
- J42.310F
물성
구조 계산 물성보충 중
- XLogP
- 2.7
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 120
실험 및 물리화학적 성질
Physical DescriptionLiquid
물리화학적 성질
- 녹는점
- 225 · 225-226 C
- 끓는 점
- 226 °C · 226 °C (lit.)
- 밀도
- 1.012 g/mL · 1.012 g/mL at 25 °C (lit.)
- 증기압
- 39 Pa · 39Pa at 25℃
- 굴절률
- 20 · n20/D 1.551(lit.)
- 인화점
- 225 °F · 225 °F
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 에 용해됨클로로포름, 메탄올 (약간 용해됨)
- 물리적 상태
- 액체
- Specific Gravity
- 1.012 · 1.012
- 색상
- 무색~황색으로 투명함
- 수용성
- 에탄올, 에테르, 톨루엔에 용해됩니다. 물에 불용성.
- BRN
- 1634270 · 1634270
- Henry's Law Constant
- 1.2 · 1.2×100 mol/(m3Pa) at 25℃, Wang et al. (2017)
- InChI
- 1S/C9H10O/c1-7-3-4-9(6-10)5-8(7)2/h3-6H,1-2H3
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 75% (3 of 4) of all reports.
Warning
H315 (25%): 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 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Benzaldehyde, 3,4-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzaldehyde, 3,4-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 16-12-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/12006
Hazard Classes and CategoriesSkin Irrit. 2 (25%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29122990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 24/25-36/37-26
- 기존화학 물질
- KE-11206
- 위험 참고 사항
- Irritant
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
U.S. Production2023: 1,000,000 - <8,500,000 lb
Consumer UsesIntermediate
Industry UsesIntermediate
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Benzaldehyde, 3,4-dimethyl-: ACTIVE
응용 분야
용도3,4-Dimethylbenzaldehyde is used as an additive for resins, agricultural intermediate and for flavor and fragrance, nucleation transparent agent.
일반 설명3,4-Dimethylbenzaldehyde (3,4-DMB) is a benzaldehyde derivative. It is the OH radical initiated oxidative degradation product of trimethylbenzene. The rate coefficient of the gas-phase reaction between 3,4-DMB and OH radical is 24.6±4.0×10-12cm3molecule-1s-1. The vibrational analysis of 3,4-DMB based on FT-IR spectra, FT-Raman spectra, ab initio and density functional theory (DFT) calculations have been reported. It is formed as an intermediate during the transformation of furfural into gasoline-range fuels using ZSM(Zeolite Socony Mobil)-5-based catalysts.
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