AG002QF9

25081-39-4 | Benzoic acid, 3,5-dimethyl-, methyl ester

AG002QF9

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CAS Number	25081-39-4
Catalog Number	AG002QF9(AGN-PC-0JKMRI)
Chemical Name	Benzoic acid, 3,5-dimethyl-, methyl ester
IUPAC Name	methyl 3,5-dimethylbenzoate
InChI	InChI=1S/C10H12O2/c1-7-4-8(2)6-9(5-7)10(11)12-3/h4-6H,1-3H3
InChI Key	PEVXENGLERTHJE-UHFFFAOYSA-N
MDL Number	MFCD00077971
Molecular Formula	C10H12O2
Molecular Weight	164.2011
SMILES	O=C(OC)C1=CC(C)=CC(C)=C1
Synonyms	METHYL 3,5-DIMETHYLBENZOATE, 25081-39-4, Benzoic acid, 3,5-dimethyl-, methyl ester, 3,5-dimethylbenzoic acid methyl ester, PEVXENGLERTHJE-UHFFFAOYSA-N, MFCD00077971, ACMC-1CMFO, AC1L1OFC, Methyl-3,5-dimethylbenzoate, methyl-3,5-dimethyl-benzoate, SCHEMBL334346, CHEMBL2252111, 3,5-Dimethylbenzoic acid methyl, CTK4F4947, KS-00000GKS, DTXSID90179774, ZINC389797, Methyl 3,5-dimethylbenzoate, 98%, ANW-25612, AKOS008904378, DS-2817, MCULE-2631081700, 3,5-(CH3)2-C6H3-COOCH3, AJ-20956, AK117477, CJ-03432, SC-41280, ZB011876, Benzoic acid,3,5-dimethyl-, methyl ester, DB-067312, TR-011480, FT-0628514, ST24030995, ST50406872, 3,5-DIMETHYL-BENZOIC ACID METHYL ESTER, K-6625, J-015805, I01-18497, InChI=1/C10H12O2/c1-7-4-8(2)6-9(5-7)10(11)12-3/h4-6H,1-3H, CID32786,

Complexity	155
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	164.084g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	164.204g/mol
Monoisotopic Mass	164.084g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	26.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard statements	H315-H319-H335
Precuationary statements	P261-P305+P351+P338
Siginal words

Certificate of Analysis

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