Basic information
- CAS
5779-72-6- Standard SMILES
Cc1cc(C)c(C=O)cc1C- InChIKey
LROJZZICACKNJL-UHFFFAOYSA-N- Molecular formula
- C10H12O
- Average molar mass
- 148.2 g/mol
- Monoisotopic mass
- 148.088815
Overview
Duryl aldehyde is a carbonyl compound.
Names & identifiers
- Preferred name
- 2,4,5-Trimethylbenzaldehyde
- IUPAC
- 2,4,5-trimethylbenzaldehyde
- English name
- 2,4,5-TRIMETHYLBENZALDEHYDE
- Molecular formula
- C10H12O
- Molecular weight
- 148.2
Names & synonyms
2,4,5-TRIMETHYLBENZALDEHYDE5779-72-6Duryl aldehydeDTXSID80206482RefChem:82046DTXCID80128973678-621-7DuraldehydeDurylaldehydeMFCD00017713Benzaldehyde, 2,4,5-trimethyl-2,4,5-TriMethyl-Benzaldehyde
Show more names
Trimethylbenzaldehyde2,4,5-Trimethylbenzaldehyde 90%2,4,5-TRIMETHYLBENZALDEHYDE 97+%
SCHEMBL97116SCHEMBL971172,4,5-trimethyl benzaldehydeLROJZZICACKNJL-UHFFFAOYSA-CHEBI:1929312,4,5-Trimethylbenzaldehyde, 90%AKOS000121425EBC-618218
Database identifiers
- CAS
5779-72-6- PubChem CID
- 22013
- DTXSID
DTXSID80206482- ChEBI
CHEBI:192931- EC Number
- 678-621-7
- Nikkaji
- J33.081G
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 142
Experimental & physicochemical properties
Melting Point43.5 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 41 · 41-46 °C (lit.)
- Boiling point
- 243 °C · 243°C
- Density
- 0.988 · 0.988±0.06 g/cm3(Predicted)
- Flash point
- 230 °F · 230 °F
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to lump to clear liquid
- color
- White or Colorless to Light yellow
- Merck
- 14 · 14,9839
- InChI
- 1S/C10H12O/c1-7-4-9(3)10(6-11)5-8(7)2/h4-6H,1-3H3
- InChIKey
- LROJZZICACKNJL-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1cc(C)c(C)cc1C
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- hs_code
- 2912290090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Applications
UsesDipole moments of 2,4,5-trimethylbenzaldehyde (TMB) isolated in a durene host crystal have been reported to be 1.65 ± 0.09D (difference between the ground state and the lowest singlet) and 1.05 ± 0.06D (difference between the ground state and triplet excited states). TMB has been identified as one of the major volatile constituent present in the leave extracts of Eryngium foetidum L. Based on the phosphorescence excitation and Stark spectral data, it has been observed that a change in temperature and electric field causes a change in the dipole moment of the compound.
General DescriptionDipole moments of 2,4,5-trimethylbenzaldehyde (TMB) isolated in a durene host crystal have been reported to be 1.65 ± 0.09D (difference between the ground state and the lowest singlet) and 1.05 ± 0.06D (difference between the ground state and triplet excited states). TMB has been identified as one of the major volatile constituent present in the leave extracts of Eryngium foetidum L. Based on the phosphorescence excitation and Stark spectral data, it has been observed that a change in temperature and electric field causes a change in the dipole moment of the compound.
Suppliers39 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海莉凯化工技术有限公司16628776521 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Related reactions
3 records
Compound notes
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