AG003BIG

88335-93-7 | (1R,6S)-6-(Methoxycarbonyl)cyclohex-3-enecarboxylic acid

AG003BIG

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CAS Number	88335-93-7
Catalog Number	AG003BIG(AGN-PC-0OLMEX)
Chemical Name	(1R,6S)-6-(Methoxycarbonyl)cyclohex-3-enecarboxylic acid
IUPAC Name	(1R,6S)-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid
InChI	InChI=1S/C9H12O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-3,6-7H,4-5H2,1H3,(H,10,11)/t6-,7+/m1/s1
InChI Key	MYYLMIDEMAPSGH-RQJHMYQMSA-N
MDL Number	MFCD00075490
Molecular Formula	C9H12O4
Molecular Weight	184.1892
SMILES	O=C([C@@H]1CC=CC[C@@H]1C(OC)=O)O
Synonyms	6-MCCA, 6-methoxycarbonyl-3-cyclohexene-1-carboxylic acid, (1S,2R)-1-Methyl cis-1,2,3,6-tetrahydrophthalate, 88335-93-7, (1R,6S)-6-(Methoxycarbonyl)cyclohex-3-enecarboxylic acid, MFCD00075490, (1R,6S)-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid, (1S,2R)-1,2,3,6-Tetrahydrophthalic Acid 2-Hydrogen 1-Methyl Ester, AC1NRZFJ, SCHEMBL418463, MYYLMIDEMAPSGH-RQJHMYQMSA-N, ZINC4521857, ZX-RL005670, AKOS015894384, FCH3969978, EN002739, OR307028, 335M937, A842543, I04-9741, (1S,2R)-1-Methyl cis-4-cyclohexene-1,2-dicarboxylate, (1R,6S)-6-methoxycarbonyl-1-cyclohex-3-enecarboxylic acid, (1S,2R)-1-METHYLCIS-1,2,3,6-TETRAHYDROPHTHALATE, 2-Hydrogen 1-Methyl (1S,2R)-1,2,3,6-Tetrahydrophthalate, (1 R,6S)-6-Methoxycarbonyl-3-cyclohexene-1-carboxylic Acid, (1R, 2S)-2-methoxycarbonylcyclohex-4-ene-1-carboxylic acid, (1R, 6S)-6-Methoxycarbonyl-3-cyclohexene-1-carboxylic acid, (1R,6S)-6-(methoxycarbonyl)cyclohex-3-ene-1-carboxylic acid, 1-METHYL (1S,2R)-(+)-CIS-1,2,3,6-TETRAHYDROPHTHALA, 4-Cyclohexene-1alpha,2alpha-dicarboxylic acid 1-methyl ester, (1S,2R)-cis-4-Cyclohexene-1,2-dicarboxylic acid 1-monomethyl ester, (1S,2R)-cis-4-Cyclohexene-1,2-dicarboxylic acid 1-monomethylester, (1S,2R)-1-Methyl cis-1,2,3,6-tetrahydrophthalate, >=97.0% (sum of enantiomers, HPLC), InChI=1/C9H12O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-3,6-7H,4-5H2,1H3,(H,10,11)/t6-,7+/m1/s, NSC292899, CID5325907, 6-Methoxycarbonyl-3-cyclohexene-1-carboxylic acid, H1652, TE,

Complexity	244
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	184.074g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	184.191g/mol
Monoisotopic Mass	184.074g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	63.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501
UN Code

Certificate of Analysis

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