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Basic Information |
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Cas Database |
Name |
1-Pentanol, 3-methyl-,1-propanoate |
EINECS | 254-367-9 |
CAS No. | 39230-59-6 | Density | 0.874 g/cm3 |
PSA | 26.30000 | LogP | 2.37580 |
Solubility | N/A | Melting Point |
-57.5°C (estimate) |
Formula | C9H18O2 | Boiling Point | 176.5 °C at 760 mmHg |
Molecular Weight | 158.24 | Flash Point | 59.4 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure |
|
Hazard Symbols | N/A |
Synonyms |
1-Pentanol,3-methyl-, propanoate;3-Methylpentyl propionate;3-Methylpentyl propanoate; |
Article Data | 1 |
The 1-Pentanol, 3-methyl-,1-propanoate, with the CAS registry number 39230-59-6, is also known as 3-Methylpentyl propionate. Its EINECS number is 254-367-9. This chemical's molecular formula is C9H18O2 and molecular weight is 158.24. What's more, its systematic name is 3-Methylpentyl propanoate.
Physical properties of 1-Pentanol, 3-methyl-,1-propanoate are: (1)ACD/LogP: 3.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.18; (4)ACD/LogD (pH 7.4): 3.18; (5)ACD/BCF (pH 5.5): 154.05; (6)ACD/BCF (pH 7.4): 154.05; (7)ACD/KOC (pH 5.5): 1280.97; (8)ACD/KOC (pH 7.4): 1280.97; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.416; (14)Molar Refractivity: 45.47 cm3; (15)Molar Volume: 180.9 cm3; (16)Polarizability: 18.02×10-24 cm3; (17)Surface Tension: 26.9 dyne/cm; (18)Density: 0.874 g/cm3; (19)Flash Point: 59.4 °C; (20)Enthalpy of Vaporization: 41.28 kJ/mol; (21)Boiling Point: 176.5 °C at 760 mmHg; (22)Vapour Pressure: 1.09 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC(C)CCOC(=O)CC
(2)InChI: InChI=1S/C9H18O2/c1-4-8(3)6-7-11-9(10)5-2/h8H,4-7H2,1-3H3
(3)InChIKey: HKUKJBARMQZAIJ-UHFFFAOYSA-N