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| CAS No.: | 27610-92-0 |
|---|---|
| Name: | 2-BUTYLOCTANOIC ACID |
| Molecular Structure: | |
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| 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. |