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| CAS No.: | 111-65-9 |
|---|---|
| Name: | n-Octane |
| Article Data: | 711 |
| Molecular Structure: | |
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|
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| Formula: | C8H18 |
| Molecular Weight: | 114.231 |
| Synonyms: | Octane;Octane, all isomers;1-Octane; |
| EINECS: | 203-892-1 |
| Density: | 0.708 g/cm3 |
| Melting Point: | -57 °C(lit.) |
| Boiling Point: | 126.4 °C at 760 mmHg |
| Flash Point: | 15.6 °C |
| Solubility: | 0.0007 g/L (20 °C) in Water |
| Appearance: | clear, colorless Liquid |
| Hazard Symbols: |
 F, Xn, N
|
| Risk Codes: | 11-38-50/53-65-67 |
| Safety: | 9-16-29-33-60-61-62 |
| Transport Information: | UN 1262 3/PG 2 |
| PSA: | 0.00000 |
| LogP: | 3.36680 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Standards and Recommendations
OSHA PEL: TWA 300 ppm; STEL 375 ppm
ACGIH TLV: TWA 300 ppm
DFG MAK: 500 ppm (2400 mg/m3)
NIOSH REL: (Alkanes) TWA 350 mg/m3
DOT Classification: 3; Label: Flammable Liquid
Analytical Methods
For occupational chemical analysis use NIOSH: Hydrocarbons, Bp 36-126°C, 1500.
Specification
The Octane, with the CAS registry number 111-65-9, is also known as Methylheptane. It belongs to the product categories of Analytical Chemistry; Solvents for HPLC & Spectrophotometry; Solvents for Spectrophotometry; HPLC Solvents; n-Paraffins (GC Standard); Standard Materials for GC. Its EINECS registry number is 203-892-1. This chemical's molecular formula is C8H18 and molecular weight is 114.23. What's more, both its IUPAC name and systematic name are the same which is called Octane. It should be stored in a cool, dry and well-ventilated place.
Physical properties about Octane are: (1)ACD/LogP: 5.01; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.01; (4)ACD/LogD (pH 7.4): 5.01; (5)ACD/BCF (pH 5.5): 3756.38; (6)ACD/BCF (pH 7.4): 3756.38; (7)ACD/KOC (pH 5.5): 12601.27; (8)ACD/KOC (pH 7.4): 12601.27; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.402; (14)Molar Refractivity: 39.11 cm3; (15)Molar Volume: 160.5 cm3; (16)Surface Tension: 22.6 dyne/cm; (17)Density: 0.711 g/cm3; (18)Flash Point: 15.6 °C; (19)Enthalpy of Vaporization: 34.41 kJ/mol; (20)Boiling Point: 126.4 °C at 760 mmHg; (21)Vapour Pressure: 14.2 mmHg at 25 °C.
Preparation of Octane: this chemical can be prepared by 1-Iodo-octane. This reaction needs reagents Fe(CO)5, Me4NCl and solvent methanol. The reaction time is 3 hours. The yield is 68 %.
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Uses of Octane: (1) it is used as solvent gasoline, printing ink solvents and diluent; (2) it is used to produce other chemicals. For example, it can produce pentylium, hexylium, octane radical cation. The reaction occurs with reagent O2(1+) at temperature of 26.9 °C. The yield is 92 %.
When you are dealing with this chemical, you should be very careful. This chemical may catch fire in contact with air, only need brief contact with an ignition source and have a very low flash point or evolve highly flammable gases in contact with water. It may cause damage to health and may present an immediate or delayed danger to one or more components of the environment. In addition, it is irritating to skin it is very toxic to aquatic organisms. This chemical may cause lung damage if swallowed and vapours may cause drowsiness and dizziness. Therefore, you should keep container in a well-ventilated place and keep away from sources of ignition. You must take precautionary measures against static discharges and avoid releasing to the environment. This material and its container must be disposed of as hazardous waste. If swallowed, you can not induce vomiting, you should seek medical advice immediately and show this container or label.
You can still convert the following datas into molecular structure:
(1) SMILES: CCCCCCCC
(2) InChI: InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
(3) InChIKey: TVMXDCGIABBOFY-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LDLo | intravenous | 428mg/kg (428mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) | Acta Pharmacologica et Toxicologica. Vol. 37, Pg. 56, 1975. |
| rat | LC50 | inhalation | 118gm/m3/4H (118000mg/m3) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(10), Pg. 23, 1988. |