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| CAS No.: | 668485-40-3 |
|---|---|
| Name: | (R)-2-Hydroxymethylhexanoic acid |
| Molecular Structure: | |
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| Formula: | C7H14O3 |
| Molecular Weight: | 146.18 |
| Synonyms: | (R)-2-HYDROXYMETHYLHEXANOIC ACID |
| Density: | 1.07 g/cm3 |
| Boiling Point: | 273.598 °C at 760 mmHg |
| Flash Point: | 133.514 °C |
| PSA: | 57.53000 |
| LogP: | 0.86970 |
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Specification
The CAS register number of (R)-2-Hydroxymethylhexanoic acid is 668485-40-3. It also can be called as hexanoic acid, 2-(hydroxymethyl)-, (2R)- and the systematic name about this chemical is (2R)-2-(hydroxymethyl)hexanoic acid. Its molecular formula is C7H14O3 and molecular weight is 146.18.
Physical properties about (R)-2-Hydroxymethylhexanoic acid are: (1)ACD/LogP: 0.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): -3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 57.53Å2; (13)Index of Refraction: 1.462; (14)Molar Refractivity: 37.537 cm3; (15)Molar Volume: 136.591 cm3; (16)Surface Tension: 41.439 dyne/cm; (17)Density: 1.07 g/cm3; (18)Flash Point: 133.514 °C; (19)Enthalpy of Vaporization: 59.435 kJ/mol; (20)Boiling Point: 273.598 °C at 760 mmHg; (21)Vapour Pressure: 0.001 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1.SMILES: O=C(O)[C@H](CCCC)CO
2.InChI: InChI=1/C7H14O3/c1-2-3-4-6(5-8)7(9)10/h6,8H,2-5H2,1H3,(H,9,10)/t6-/m1/s1
3.InChIKey: ICBHDGOFKNWYJO-ZCFIWIBFBK
4.Std. InChI: InChI=1S/C7H14O3/c1-2-3-4-6(5-8)7(9)10/h6,8H,2-5H2,1H3,(H,9,10)/t6-/m1/s1