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Substance Name: 3-Methylhexane
RN: 589-34-4
UNII: 1J3ZK6L6VY
InChIKey: VLJXXKKOSFGPHI-UHFFFAOYSA-N
Note
- A biliary biomarker for cholangiocarcinoma.
Molecular Formula
- C7-H16
Molecular Weight
- 100.203
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Names and Synonyms
Name of Substance
- 3-Methylhexane
Synonyms
- 2-Ethylpentane
- 3-Methylhexane
- EINECS 209-643-3
- NSC 73937
- UNII-1J3ZK6L6VY
Systematic Names
- 3-Methylhexane
- Hexane, 3-methyl-
Superlist Names
- 3-Methylhexane
- Hexane, 3-methyl-
Registry Numbers
CAS Registry Number
- 589-34-4
FDA UNII
- 1J3ZK6L6VY
Other Registry Number
- 116502-45-5
System Generated Number
- 0000589344
Structure Descriptors
InChI
1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3InChIKey
VLJXXKKOSFGPHI-UHFFFAOYSA-NSmiles
C([C@@H](CC)Physical Properties
| Physical Property | Value | Units | Temp (deg C) | Source |
|---|---|---|---|---|
| Melting Point | -1.19E+02 | deg C | EXP | |
| Boiling Point | 91 | deg C | EXP | |
| log P (octanol-water) | 3.710 | (none) | EST | |
| Water Solubility | 4.95 | mg/L | 25 | EXP |
| Vapor Pressure | 61.5 | mm Hg | 25 | EXP |
| Henry's Law Constant | 1.640 | atm-m3/mole | 25 | EST |
| Atmospheric OH Rate Constant | 7.15E-12 | cm3/molecule-sec | 25 | EST |
Physical property data is provided to ChemIDplus by SRC, Inc.