Methyl 2,5-Dimethylbenzoate

CAT: 0127-OR1003623-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1003623-01Size:50 mg

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CAS Number

13730-55-7

MDL Number

MFCD06203655

Purity

95%

Smiles

O=C(OC)C1=CC(=CC=C1C)C

Chemical Information

Methyl 2,5-dimethylbenzoate

CAS Number	13730-55-7
PubChem CID	273300
IUPAC Name	methyl 2,5-dimethylbenzoate
Molecular Formula	C10H12O2
Molecular Weight	164.20
XLogP	3.1
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	165

SMILES

CC1=CC(=C(C=C1)C)C(=O)OC

InChI

InChI=1S/C10H12O2/c1-7-4-5-8(2)9(6-7)10(11)12-3/h4-6H,1-3H3

InChIKey

YILVOENZHZWHHK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 13730-55-7

CID: 273300

Formula: C10H12O2

MW: 164.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	164.20
XLogP3	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	164.083729621
Monoisotopic Mass	164.083729621
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	165
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1045147-01	Methyl 5-amino-2,3-dimethylbenzoate
PC1013234-01	Methyl 4-fluoro-2,5-dimethylbenzoate
OR1088611-01	Methyl 2- (benzyloxy) -4,5-dimethylbenzoate
OR907873-01	Methyl 3,5-dimethylbenzoate
OR1082907-01	Methyl 2-bromo-4,5-dimethylbenzoate
OR1082901-01	Methyl 2-ethoxy-3,5-dimethylbenzoate
OR1082715-01	Methyl 4-chloro-2,5-dimethylbenzoate
OR1087306-01	Methyl 3-chloro-2,5-dimethylbenzoate
OR1087276-01	Methyl 2-chloro-3,5-dimethylbenzoate
OR1050252-01	Methyl 2-amino-3,5-dimethylbenzoate

Catalog	Name
sc-235749	Methyl 3,5-dimethylbenzoate
VXB23023-01	Methyl 4-bromo-2,5-dimethylbenzoate
455533-01	Methyl 4-Hydroxy-2, 5-dimethylbenzoate
FAA62847-01	Methyl 5-amino-2,3-dimethylbenzoate
QFA11297-01	Methyl 5-amino-2,4-dimethylbenzoate
TRC-M312605-50MG	Methyl 4-Hydroxy-2,5-dimethylbenzoate
YAA61771	Methyl 2,4-dimethylbenzoate
455035-01	Methyl 2,6-dimethylbenzoate
KZB44034-01	Methyl 5-amino-2,3-dimethylbenzoate hydrochloride
TRC-M297085-250MG	Methyl 4-Bromo-3,5-dimethylbenzoate