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Name |
Pentanedioic acid,3-methyl-,monoethyl ester,(3R)-(9CI) |
EINECS | N/A |
CAS No. | 72594-19-5 | Density | 1.095 g/cm3 |
PSA | 63.60000 | LogP | 1.05040 |
Solubility | N/A | Melting Point |
N/A |
Formula | C8H14O4 | Boiling Point | 286.755 °C at 760 mmHg |
Molecular Weight | 174.197 | Flash Point | 111.346 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 23-24/25 | Risk Codes | N/A |
Molecular Structure |
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Hazard Symbols | N/A |
Synonyms |
Pentanedioicacid, 3-methyl-, monoethyl ester, (R)-;Ethyl hydrogen (R)-3-methylglutarate;(3R)-5-ethoxy-3-methyl-5-oxopentanoic acid; |
The CAS registry number of Pentanedioic acid,3-methyl-, monoethyl ester,(3R)-(9Cl) is 72594-19-5. The systematic name is (3R)-5-ethoxy-3-methyl-5-oxopentanoic acid. In addition, the molecular formula is C8H14O4 and the molecular weight is 174.19. During using it, you should not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer). And you should avoid contact with skin and eyes.
Physical properties about this chemical are: (1)ACD/LogP: 0.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 11; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 63.6 Å2; (13)Index of Refraction: 1.446; (14)Molar Refractivity: 42.41 cm3; (15)Molar Volume: 159.074 cm3; (16)Polarizability: 16.813 ×10-24cm3; (17)Surface Tension: 37.766 dyne/cm; (18)Density: 1.095 g/cm3; (19)Flash Point: 111.346 °C; (20)Enthalpy of Vaporization: 57.863 kJ/mol; (21)Boiling Point: 286.755 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C[C@H](CC(=O)OCC)C
(2)InChI: InChI=1/C8H14O4/c1-3-12-8(11)5-6(2)4-7(9)10/h6H,3-5H2,1-2H3,(H,9,10)/t6-/m1/s1
(3)InChIKey: KAOCDZQOVPLMID-ZCFIWIBFBO