CAS No.27610-92-0,2-BUTYLOCTANOIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	27610-92-0
Name:	2-BUTYLOCTANOIC ACID
Article Data:	13

Formula:	C₁₂H₂₄O₂
Molecular Weight:	200.321
Synonyms:	2-Butyloctanoicacid;2-Butyloctanoic acid;a-Butylcaprylic acid;5-Undecanecarboxylic acid;
EINECS:	248-570-1
Density:	0.903 g/cm³
Boiling Point:	306.6 °C at 760 mmHg
Flash Point:	165.7 °C
Solubility:	2.2mg/L at 20℃
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	37.30000
LogP:	3.84780

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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.