Name: 6-Methoxycarbonyl-3-cyclohexene-1-carboxylic acid
SKU: 88335-93-7

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Basic Information

Molecular Structure:
CAS No.:	88335-93-7
Name:	6-Methoxycarbonyl-3-cyclohexene-1-carboxylic acid
Article Data:	66

Formula:	C₉H₁₂O₄
Molecular Weight:	184.192
Synonyms:	4-Cyclohexene-1,2-dicarboxylicacid, monomethyl ester, (1S,2R)- (9CI);4-Cyclohexene-1,2-dicarboxylic acid,monomethyl ester, (1S-cis)-;(1R,2S)-2-(methoxycarbonyl)cyclohex-4-ene-1-carboxylic acid;1-Methyl(1S,2R)-(+)-cis-1,2,3,6-tetrahydrophthalate;
Density:	1.231 g/cm³
Melting Point:	65-67 ºC
Boiling Point:	306.506 ºC at 760 mmHg
Flash Point:	121.291 ºC
Solubility:	Insoluble in water.
PSA:	63.60000
LogP:	0.82640

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Specification

The IUPAC name of 6-Methoxycarbonyl-3-cyclohexene-1-carboxylic acid is (1R,6S)-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid. With the CAS registry number 88335-93-7, it is also named as (1S,2R)-1-Methyl cis-1,2,3,6-tetrahydrophthalate. The product's molecular formula is C₉H₁₂O₄ and its molecular weight is 184.19. In addition, it should be stored in closed, cool and dry place.

The other characteristics of 6-Methoxycarbonyl-3-cyclohexene-1-carboxylic acid can be summarized as: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.328; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 9.578; (7)ACD/KOC (pH 7.4): 1; (8)H bond acceptors: 4; (9)H bond donors: 1; (10)Freely Rotating Bonds: 3; (11)Polar Surface Area: 63.6 Å²; (12)Index of Refraction: 1.504; (13)Molar Refractivity: 44.332 cm³; (14)Molar Volume: 149.609 cm³; (15)Polarizability: 17.575×10^-24cm³; (16)Surface Tension: 47.19 dyne/cm; (17)Density: 1.231 g/cm³; (18)Flash Point: 121.291 °C; (19)Melting point: 65-67 °C; (20)alpha: 13 °(c=1, acetone); (21)Enthalpy of Vaporization: 60.163 kJ/mol; (22)Boiling Point: 306.506 °C at 760 mmHg; (23)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:COC(=O)[C@H]1CC=CC[C@H]1C(=O)O
(2)InChI: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/s1
(3)InChIKey:MYYLMIDEMAPSGH-RQJHMYQMBD
(4)Std. 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
(5)Std. InChIKey:MYYLMIDEMAPSGH-RQJHMYQMSA-N