Benzoic acid, 3,5-dimethyl-, methyl ester

HCID 32786

Notes Reactions

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Basic information

CAS: 25081-39-4
Standard SMILES: COC(=O)c1cc(C)cc(C)c1
InChIKey: PEVXENGLERTHJE-UHFFFAOYSA-N
Molecular formula: C10H12O2
Average molar mass: 164.2 g/mol
Monoisotopic mass: 164.08372962

Names & identifiers

Preferred name: Benzoic acid, 3,5-dimethyl-, methyl ester
IUPAC: methyl 3,5-dimethylbenzoate
English name: METHYL 3,5-DIMETHYLBENZOATE
Molecular formula: C10H12O2
Molecular weight: 164.2

Names & synonyms

25081-39-4Benzoic acid, 3,5-dimethyl-, methyl esterDTXSID90179774RefChem:1079049DTXCID50102265METHYL 3,5-DIMETHYLBENZOATEMFCD000779713,5-dimethylbenzoic acid methyl ester3,5-DIMETHYL-BENZOIC ACID METHYL ESTERMethyl-3,5-dimethylbenzoatemethyl-3,5-dimethyl-benzoateSCHEMBL334346

Show more names

RARECHEM AL BF 03413,5-Dimethylbenzoic acid methylMethyl 3,5-dimethylbenzoate 98%

SCHEMBL4200023SCHEMBL6891495CHEMBL2252111SCHEMBL16959792Methyl 3,5-dimethylbenzoate, 98%Methyl 3 pound not5-dimethylbenzoateAKOS008904378CS-W022816

Database identifiers

CAS: 25081-39-4
PubChem CID: 32786
DTXSID: DTXSID90179774
ChEMBL: CHEMBL2252111
Nikkaji: J45.124J

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 155

Experimental & physicochemical properties

Kovats Retention Index224.31

Physicochemical properties

Melting point: 31 · 31-33 °C (lit.)
Boiling point: 239 · 239-240 °C (lit.)
Density: 1.027 g/mL · 1.027 g/mL at 25 °C (lit.)
refractive index: 1.516 · 1.5160 (estimate)
Flash point: 224 °F · 224 °F
storage temp.: Sealed in dry,Room Temperature
form: solid
Appearance: White to off-white Solid
InChI: 1S/C10H12O2/c1-7-4-8(2)6-9(5-7)10(11)12-3/h4-6H,1-3H3
InChIKey: PEVXENGLERTHJE-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(C)cc(C)c1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
HS Code: 2916399090 · 2916399090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 2916399090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Applications · 2 items

UsesMethyl 3,5-dimethylbenzoate may be used in the preparation of four carbon isostere related to highly active 4-pyridinemethanols, which were subsequently evaluated for their antimalarial activity. It may be used in the total synthesis of (±)-indoxamycin B.

General DescriptionMethyl 3,5-dimethylbenzoate is an aromatic carboxylic acid ester. It was selected as ligand during monomer screening for the synthesis and investigation of various europium compounds containing pinacolyl methylphosphonate with different ligands. Methyl 3,5-dimethylbenzoate is reported as precursor of methyl-3,5-divinylbenzoate.