3,4-Dimethylbenzaldehyde (HCID 22278)

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 물성

XLogP: 2.7
극성 표면적: 17.1 Å²
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
InChIKey: POQJHLBMLVTHAU-UHFFFAOYSA-N
SMILES: Cc1ccc(C=O)cc1C
LogP: 2.45 · 2.45
NIST: 3 · Benzaldehyde, 3,4-dimethyl-(5973-71-7)
EPA: 3 · Benzaldehyde, 3,4-dimethyl- (5973-71-7)

화학적 성질

Clear colorless to yellowish liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

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 · 3건

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 · 2건

All Other Basic Organic Chemical Manufacturing

Benzaldehyde, 3,4-dimethyl-: ACTIVE

응용 분야 · 2건

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.