-
Name
2-PENTYLHEPTANOIC ACID
- EINECS
- CAS No. 5422-52-6
- Article Data1
- CAS DataBase
- Density 0.903 g/cm3
- Solubility
- Melting Point
- Formula C12H24O2
- Boiling Point 306.6 °C at 760 mmHg
- Molecular Weight 200.321
- Flash Point 165.7 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Diamylacetic Acid;Dipentylacetic acid;
- PSA 37.30000
- LogP 3.84780
Heptanoic acid,2-pentyl- Specification
The Heptanoic acid,2-pentyl-, with the CAS registry number 5422-52-6, is also known as Diamylacetic Acid and Dipentylacetic Acid. This chemical's molecular formula is C12H24O2 and molecular weight is 200.3178. What's more, both its IUPAC name and systematic name are the same which is called 2-Pentylheptanoic acid.
Physical properties about this chemical are: (1)ACD/LogP: 4.84; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.14; (4)ACD/LogD (pH 7.4): 2.36; (5)ACD/BCF (pH 5.5): 564.32; (6)ACD/BCF (pH 7.4): 9.34; (7)ACD/KOC (pH 5.5): 2052.05; (8)ACD/KOC (pH 7.4): 33.97; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.446; (14)Molar Refractivity: 59.16 cm3; (15)Molar Volume: 221.6 cm3; (16)Surface Tension: 32.4 dyne/cm; (17)Density: 0.903 g/cm3; (18)Flash Point: 165.7 °C; (19)Enthalpy of Vaporization: 60.17 kJ/mol; (20)Boiling Point: 306.6 °C at 760 mmHg; (21)Vapour Pressure: 0.000174 mmHg at 25 °C.
Uses of Heptanoic acid,2-pentyl-: it is used to produce other chemicals. For example, it is used to produce 6-Bromo-undecane.
The reaction occurs with reagent Iodosobenzene diacetate, Br2 and other condition of heating for 22 hours. The yield is 66 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C(CCCCC)CCCCC
(2) InChI: InChI=1/C12H24O2/c1-3-5-7-9-11(12(13)14)10-8-6-4-2/h11H,3-10H2,1-2H3,(H,13,14)
(3) InChIKey: PLVOWOHSFJLXOR-UHFFFAOYAW
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