4-METHYLNONANOIC ACID

The 4-Methylnonanoic acid, with CAS registry number 45019-28-1, belongs to the following product categories: (1)acid Flavor; (2)Alphabetical Listings; (3)Flavors and Fragrances; (4)M-N. Its other registry number is 124842-68-8. It has the systematic name of 4-methylnonanoic acid.

Physical properties about this chemical are: (1)ACD/LogP: 3.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 1.21; (5)ACD/BCF (pH 5.5): 73.15; (6)ACD/BCF (pH 7.4): 1.18; (7)ACD/KOC (pH 5.5): 451.27; (8)ACD/KOC (pH 7.4): 7.27; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.441; (14)Molar Refractivity: 49.9 cm³; (15)Molar Volume: 188.6 cm³; (16)Polarizability: 19.78×10^-24cm³; (17)Surface Tension: 32.1 dyne/cm; (18)Enthalpy of Vaporization: 56.12 kJ/mol; (19)Vapour Pressure: 0.00178 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 4-Methylnonanoic acid irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides this, it may cause burns and it may cause sensitization by skin contact. It is harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCC(CCCCC)C
(2)InChI: InChI=1/C10H20O2/c1-3-4-5-6-9(2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
(3)InChIKey: WQTZCQIRCYSUBQ-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C10H20O2/c1-3-4-5-6-9(2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
(5)Std. InChIKey: WQTZCQIRCYSUBQ-UHFFFAOYSA-N