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Substance Name: Iso-Octane
RN: 540-84-1
UNII: QAB8F5669O
InChIKey: NHTMVDHEPJAVLT-UHFFFAOYSA-N
Note
- Nephrotoxic.
Molecular Formula
- C8-H18
Molecular Weight
- 114.23
- All
- Classifications
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- Names & Synonyms
- Registry Numbers
- Structure Descriptors
- Physical Properties
Classification Codes
Classification Code
- Mutation Data
Superlist Classification Code
- Reportable Quantity (RQ) = 1000 lb
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Names and Synonyms
Name of Substance
- 2,2,4-Trimethylpentane
- Iso-Octane
Synonyms
- 2,2,4-Trimethylpentane
- 2,4,4-Trimethylpentane
- 4-01-00-00439 (Beilstein Handbook Reference)
- AI3-23976
- BRN 1696876
- EC 208-759-1
- EINECS 208-759-1
- HSDB 5682
- Isobutyltrimethylmethane
- Isooctane
- NSC 39117
- Pentane, 2,2,4-trimethyl-
- UNII-QAB8F5669O
Systematic Names
- 2,2,4-Trimethylpentane
- Pentane, 2,2,4-trimethyl-
Superlist Names
- 2,2,4-Trimethylpentane
- Isooctane
- Pentane, 2,2,4-trimethyl-
Registry Numbers
CAS Registry Number
- 540-84-1
FDA UNII
- QAB8F5669O
Other Registry Number
- 31921-36-5
System Generated Number
- 0000540841
Structure Descriptors
InChI
1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3InChIKey
NHTMVDHEPJAVLT-UHFFFAOYSA-NSmiles
C(CC(C)Physical Properties
| Physical Property | Value | Units | Temp (deg C) | Source |
|---|---|---|---|---|
| Melting Point | -1.07E+02 | deg C | EXP | |
| Boiling Point | 99.2 | deg C | EXP | |
| log P (octanol-water) | 4.090 | (none) | EST | |
| Water Solubility | 2.44 | mg/L | 25 | EXP |
| Vapor Pressure | 49.3 | mm Hg | 25 | EXP |
| Henry's Law Constant | 3.040 | atm-m3/mole | 25 | EST |
| Atmospheric OH Rate Constant | 3.68E-12 | cm3/molecule-sec | 25 | EXP |
Physical property data is provided to ChemIDplus by SRC, Inc.