CAS 5973-71-7 3,4-Dimethylbenzaldehyde (HCID 22278)

Overview

3,4-Dimethylbenzaldehyde is a carbonyl compound.

Names & identifiers

Preferred name: 3,4-Dimethylbenzaldehyde
IUPAC: 3,4-dimethylbenzaldehyde
English name: 3,4-Dimethylbenzaldehyde
Molecular formula: C9H10O
Molecular weight: 134.18

Names & synonyms

3,4-DIMETHYLBENZALDEHYDE5973-71-7Benzaldehyde, 3,4-dimethyl-16G1J12ARBDTXSID2041626DTXCID0021626DMB-aldehydeRefChem:91207227-770-24-Formyl-o-xyleneMFCD000166123,4-DiMethyl-Benzaldehyde

Show more names

3,4-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

Database identifiers

CAS: 5973-71-7
PubChem CID: 22278
DTXSID: DTXSID2041626
ChEMBL: CHEMBL3187739
ChEBI: CHEBI:167406
UNII: 16G1J12ARB
EC Number: 227-770-2
Nikkaji: J42.310F

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 120

Experimental & physicochemical properties

Physical DescriptionLiquid

Physicochemical properties

Melting point: 225 · 225-226 C
Boiling point: 226 °C · 226 °C (lit.)
Density: 1.012 g/mL · 1.012 g/mL at 25 °C (lit.)
vapor pressure: 39 Pa · 39Pa at 25℃
refractive index: 20 · n20/D 1.551(lit.)
Flash point: 225 °F · 225 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform, Methanol (Slightly)
form: Liquid
Specific Gravity: 1.012 · 1.012
color: Clear colorless to yellow
Water Solubility: Soluble in ethanol, ether, toluene. Insoluble in water.
Sensitive: Air Sensitive
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
CAS DataBase Reference: 5973 · 5973-71-7(CAS DataBase Reference)
FDA UNII: 16 G1J12ARB · 16G1J12ARB
NIST Chemistry Reference: 3 · Benzaldehyde, 3,4-dimethyl-(5973-71-7)
EPA Substance Registry System: 3 · Benzaldehyde, 3,4-dimethyl- (5973-71-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25-36/37-26
WGK Germany: 3 · 3
Hazard Note: Irritant
TSCA: TSCA listed
HS Code: 29122990 · 29122990
Storage Class: 11 · 11 - Combustible Solids
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

Regulatory Information · 3 items

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%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
hs_code: 29122990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25-36/37-26
Storage Class: 11 - Combustible Solids
Hazard statements: H302
REACH Registrations: Active
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Uses & manufacturing

U.S. Production2023: 1,000,000 - <8,500,000 lb

Consumer UsesIntermediate

Industry UsesIntermediate

General Manufacturing Information · 2 items

All Other Basic Organic Chemical Manufacturing

Benzaldehyde, 3,4-dimethyl-: ACTIVE

Applications · 2 items

Uses3,4-Dimethylbenzaldehyde is used as an additive for resins, agricultural intermediate and for flavor and fragrance, nucleation transparent agent.

General Description3,4-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.

Upstream & downstream products

Downstream products

Suppliers100 total

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]

泰安环宇化工有限公司13176825516; 13176825516

昂吉（上海）环保新材料科技有限公司 (河北福德）021-33589580; 17301695670 · [email protected]

Additional notes

DefinitionChEBI: 3,4-Dimethylbenzaldehyde is a carbonyl compound.

Related reactions

98 records

New reaction record

HRID 40615As reactantuspto-grants-2013_09

HRID 121602As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 148124As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 263626As productuspto-grants-1997_07

HRID 303071As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 308864As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 432117As reactantuspto-grants-2003_12

HRID 438080As reactantCernak miniaturized reductive amination

Compound notes

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Basic information