Benzaldehyde, 3,5-dimethyl-

HCID 34225CAS 5779-95-3
Substructure searchFind similar structures

Basic information

Standard SMILES
Cc1cc(C)cc(C=O)c1
InChIKey
NBEFMISJJNGCIZ-UHFFFAOYSA-N
Molecular formula
C9H10O
Average molar mass
134.17 g/mol
Monoisotopic mass
134.07316494

Overview

3,5-dimethylbenzaldehyde is a member of the class of benzaldehydes that is benzaldehyde substituted by methyl groups at positions 3 and 5, respectively. It has a role as a plant metabolite and a human metabolite. It is a member of benzaldehydes and a methylbenzene.

Names & identifiers

Preferred name
Benzaldehyde, 3,5-dimethyl-
IUPAC
3,5-dimethylbenzaldehyde
English name
3,5-Dimethylbenzaldehyde
Molecular formula
C9H10O
Molecular weight
134.18

Names & synonyms

3,5-Dimethylbenzaldehyde5779-95-3Benzaldehyde, 3,5-dimethyl-DTXSID00206484RefChem:561338Benzaldehyde, 3,5dimethylDTXCID00128975675-424-8MFCD00082777m-Xylene-5-carboxaldehyde3,5-dimehtylbenzaldehyde3,5-Dimethylbenzaldehyde #
Show more names
3,5-Dimethylbenzaldehyde>3,5-DIMETHYLBENZALDEHYDE 99+%3,5-Dimethylbenzaldehyde, 97+%3,5-Dimethylbenzaldehyde, 98+%
3,5-Dimethylbenzaldehyde, 97%AKOS005259237HY-W002343GS-3349SY017857D3498EN300-55729Z838973254

Database identifiers

CAS
5779-95-3
PubChem CID
34225
DTXSID
DTXSID00206484
ChEBI
CHEBI:231520
EC Number
675-424-8
Nikkaji
J358.304J

Properties

Computed structural properties

XLogP
2.2
Topological polar surface area
17.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
1
Heavy atoms
10

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Benzaldehydes
Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Physicochemical properties

Melting point
8 · 8-10 °C
Boiling point
232 °C · 232 °C (lit.)
Density
0.998 g/mL · 0.998 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.538(lit.)
Flash point
210 °F · 210 °F
storage temp.
2 · Inert atmosphere,2-8°C

Safety & regulation

GHS classification

GHS Classification · 4 items

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE
Eyeshields, Gloves
wgk
3
hs_code
29122990
risk_code
22
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications

Uses3,5-Dimethylbenzaldehyde is used to produce 2,3-bis-(3,5-dimethyl-phenyl)-succinonitrile by heating along with reagent NaCN and solvent H2O, methanol.

Preparation methods

Preparation3,5-Dimethylbenzaldehyde was synthesized from xylene and CO as raw materials, using anhydrous AlCl3 as a catalyst, via a structural rearrangement reaction of the carbonylation intermediate δ-complex.

Upstream & downstream products

Suppliers50 total

常州帝通化工有限公司+86-0519-88298848 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
山东普创医药科技有限公司18953403321 · [email protected]
上海策嵘生物科技有限公司[email protected]

Related reactions

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Linked notes

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