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CAS No.: | 75355-65-6 |
---|---|
Name: | 3-Hydroxy-1-methylpropyl acetate |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C6H12O3 |
Molecular Weight: | 132.159 |
Synonyms: | 4-Hydroxybutan-2-yl acetate; |
EINECS: | 278-191-7 |
Density: | 1.024 g/cm3 |
Boiling Point: | 142.6 °C at 760 mmHg |
Flash Point: | 41.7 °C |
PSA: | 46.53000 |
LogP: | 0.32040 |
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The 3-Hydroxy-1-methylpropyl acetate, with the CAS registry number 75355-65-6, is also known as 1, 3-Butanediol 3-acetate. Its EINECS registry number is 278-191-7. This chemical's molecular formula is C6H12O3 and molecular weight is 132.15768. What's more, its IUPAC name is 4-Hydroxybutan-2-yl acetate.
Physical properties about 3-Hydroxy-1-methylpropyl acetate are: (1)ACD/LogP: 0.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.11; (4)ACD/LogD (pH 7.4): 0.11; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 27.47; (8)ACD/KOC (pH 7.4): 27.47; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.427; (14)Molar Refractivity: 33.11 cm3; (15)Molar Volume: 128.9 cm3; (16)Polarizability: 13.12×10-24 cm3; (17)Surface Tension: 33.2 dyne/cm; (18)Density: 1.024 g/cm3; (19)Flash Point: 41.7 °C; (20)Enthalpy of Vaporization: 44.24 kJ/mol; (21)Boiling Point: 142.6 °C at 760 mmHg; (22)Vapour Pressure: 2.25 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)CCO)C
(2) InChI: InChI=1/C6H12O3/c1-5(3-4-7)9-6(2)8/h5,7H,3-4H2,1-2H3
(3) InChIKey: XEBRMAUHGCNACS-UHFFFAOYAQ