Mesitylacetic acid

HCID 78123CAS 4408-60-0
Substructure searchFind similar structures

Basic information

Standard SMILES
Cc1cc(C)c(CC(=O)O)c(C)c1
InChIKey
CQWMQAKKAHTCSC-UHFFFAOYSA-N
Molecular formula
C11H14O2
Average molar mass
178.23 g/mol
Monoisotopic mass
178.09937969

Names & identifiers

Preferred name
Mesitylacetic acid
IUPAC
2-(2,4,6-trimethylphenyl)acetic acid
English name
MESITYLACETIC ACID
Molecular formula
C11H14O2
Molecular weight
178.23

Names & synonyms

Mesitylacetic acid4408-60-02-(2,4,6-trimethylphenyl)acetic acid(2,4,6-Trimethylphenyl)acetic acidBenzeneacetic acid, 2,4,6-trimethyl-2,4,6-Trimethylbenzeneacetic Acid3D4D9H5LJWEINECS 224-556-0NSC 11348NSC-11348DTXSID40196032RefChem:811148
Show more names
Mesity aceti acid2,4,6-TMPACMesity acetic AcidVITAS-BB TBB000369RARECHEM AL BO 0305Mesitylaceticacid,98+%2-Mesityleneacetic acid
DTXCID50118523(2,4,6Trimethylphenyl)acetic acid224-556-02-Mesitylacetic acid2,4,6-Trimethylphenylacetic acidMesityleneacetic AcidMesitylessigsaureMFCD00014368

Database identifiers

CAS
4408-60-0
PubChem CID
78123
DTXSID
DTXSID40196032
UNII
3D4D9H5LJW
EC Number
224-556-0
Nikkaji
J205.788C

Properties

Computed structural properties

XLogP
2.5
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
13

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Organic Acids
Physical DescriptionWhite or cream powder; [Alfa Aesar MSDS]

Physicochemical properties

Melting point
167 · 167-171 °C(lit.)
Boiling point
270.46 °C · 270.46°C (rough estimate)
Density
1.0292 · 1.0292 (rough estimate)
refractive index
1.509 · 1.5090 (estimate)
storage temp.
Sealed in dry,Room Temperature
form
powder to crystal

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazards SummaryAn irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (16.7%)

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
hs_code
29163990
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications

UsesMesitylacetic acid may be used to synthesize 2,4,6-trimethvlbenzyl mesitylacetate.

General Descriptionα2-Chloroisodurene and mesitylacetonitrile are formed as intermediates during the synthesis of mesitylacetic acid. Mesitylacetic acid can be synthesized from mesitylene.

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]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

Related reactions

10 records
New reaction record

Linked notes

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