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(1S,2R)-1-methyl cis-1,2,3,6-tetrahydro-phthalate (88335-93-7)

Identification
Name:(1S,2R)-1-methyl cis-1,2,3,6-tetrahydro-phthalate
Synonyms:1-METHYL (1S,2R)-(+)-CIS-1,2,3,6-TETRAHYDROPHTHALATE; (1S,2R)-1-METHYL CIS-1,2,3,6-TETRAHYDROPHTHALATE; (1S,2R)-1-METHYL CIS-4-CYCLOHEXENE-1,2-DICARBOXYLATE; (1S,2R)-4-Cyclohexene-1,2-dicarboxylic acid monomethyl ester; (1S,2R)-CIS-4-CYCLOHEXENE-1,2-DICARBOXYLIC ACID 1-MONOMETHYL ESTER; 6-MCCA; 6-methoxycarbonyl-3-cyclohexene-1-carboxylic acid; 1-METHYL (1S 2R)-(+)-CIS-1 2 3 6- &
CAS:88335-93-7
Molecular Formula: C9H12O4
Molecular Weight: 184.19
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)
Molecular Structure: (C9H12O4) 1-METHYL (1S,2R)-(+)-CIS-1,2,3,6-TETRAHYDROPHTHALATE; (1S,2R)-1-METHYL CIS-1,2,3,6-TETRAHYDROPHTHALA...
Properties
Density:1.231
Refractive index:1.504
Alpha:13 º (C=1, ACETONE)
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

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