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Octanoic acid, 2-butyl-

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Name

Octanoic acid, 2-butyl-

EINECS 248-570-1
CAS No. 27610-92-0 Density 0.903 g/cm3
PSA 37.30000 LogP 3.84780
Solubility 2.2mg/L at 20℃ Melting Point N/A
Formula C12H24O2 Boiling Point 306.6 °C at 760 mmHg
Molecular Weight 200.321 Flash Point 165.7 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 27610-92-0 (2-BUTYLOCTANOIC ACID) Hazard Symbols IrritantXi
Synonyms

2-Butyloctanoicacid;2-Butyloctanoic acid;a-Butylcaprylic acid;5-Undecanecarboxylic acid;

Article Data 13

Octanoic acid, 2-butyl- Specification

The Octanoic acid, 2-butyl-, with the CAS registry number 27610-92-0 and EINECS registry number 248-570-1, has the systematic name of 2-butyloctanoic acid. It is incompatible with strong oxidizing agents, and it belongs to the following product categories: C11 to C12; Carbonyl Compounds; Carboxylic Acids. And the molecular formula of the chemical is C12H24O2.

The characteristics of Octanoic acid, 2-butyl- are as followings: (1)ACD/LogP: 4.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.08; (4)ACD/LogD (pH 7.4): 2.29; (5)ACD/BCF (pH 5.5): 488.54; (6)ACD/BCF (pH 7.4): 7.91; (7)ACD/KOC (pH 5.5): 1776.5; (8)ACD/KOC (pH 7.4): 28.76; (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)Polarizability: 23.45×10-24cm3; (17)Surface Tension: 32.4 dyne/cm; (18)Density: 0.903 g/cm3; (19)Flash Point: 165.7 °C; (20)Enthalpy of Vaporization: 60.17 kJ/mol; (21)Boiling Point: 306.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000174 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C(CCCCCC)CCCC
(2)InChI: InChI=1/C12H24O2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2/h11H,3-10H2,1-2H3,(H,13,14)
(3)InChIKey: OARDBPIZDHVTCK-UHFFFAOYAU

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD oral > 1gm/kg (1000mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 3, Pg. 86, 1953.
rat LDLo intraperitoneal 450mg/kg (450mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 3, Pg. 86, 1953.

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