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3-Methylhexane

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3-Methylhexane
Skeletal formula of 3-methylhexane
Ball-and-Stick model of 3-methylhexane
Names
Preferred IUPAC name 3-Methylhexane
Identifiers
CAS Number
3D model (JSmol)
Beilstein Reference 1718739
ChEBI
ChEMBL
ChemSpider
ECHA InfoCard 100.008.768 Edit this at Wikidata
EC Number
  • 209-643-3
PubChem CID
UNII
UN number 1206
CompTox Dashboard (EPA)
InChI
  • InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3Key: VLJXXKKOSFGPHI-UHFFFAOYSA-N
  • (R): InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3/t7-/m1/s1Key: VLJXXKKOSFGPHI-SSDOTTSWSA-N
  • (S): InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3/t7-/m0/s1Key: VLJXXKKOSFGPHI-ZETCQYMHSA-N
SMILES
  • CCCC(C)CC
  • (R): CCC(C)CC
  • (S): CCC(C)CC
Properties
Chemical formula C7H16
Molar mass 100.205 g·mol
Appearance Colorless liquid
Odor Odorless
Density 686 mg mL
Melting point −119.40 °C; −182.92 °F; 153.75 K
Boiling point 91.6 to 92.2 °C; 196.8 to 197.9 °F; 364.7 to 365.3 K
log P 4.118
Vapor pressure 14.7 kPa (at 37.7 °C)
Henry's law
constant (kH) 		3.2 nmol Pa kg
Refractive index (nD) 1.388–1.389
Thermochemistry
Heat capacity (C) 216.7 J K mol (at −9.0 °C)
Std molar
entropy (S298) 		309.6 J K mol
Std enthalpy of
formation (ΔfH298) 		−228.7–−226.1 kJ mol
Std enthalpy of
combustion (ΔcH298) 		−4.8151–−4.8127 MJ mol
Hazards
GHS labelling:
Pictograms GHS02: FlammableGHS07: Exclamation markGHS08: Health hazardGHS09: Environmental hazard
Signal word Danger
Hazard statements H225, H304, H315, H336, H411
Precautionary statements P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+P310, P302+P352, P303+P361+P353, P304+P340, P312, P321, P331, P332+P313, P362, P370+P378, P391, P403+P233, P403+P235, P405, P501
Flash point −1.0 °C (30.2 °F; 272.1 K)
Autoignition
temperature 		280 °C (536 °F; 553 K)
Explosive limits 1–7%
Related compounds
Related alkanes
Related compounds
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). ☒N verify (what is  ?) Infobox references
Chemical compound

3-Methylhexane is a branched hydrocarbon with two enantiomers. It is one of the isomers of heptane.

The molecule is chiral, and is one of the two isomers of heptane to have this property, the other being its structural isomer 2,3-dimethylpentane. The enantiomers are (R)-3-methylhexane and (S)-3-methylhexane.

References

  1. "3-METHYLHEXANE – Compound Summary". PubChem Compound. USA: Nation Center for Biotechnology Information. 26 March 2005. Identification and Related Records. Retrieved 6 March 2012.
  2. Tro, Nivaldo J. Chemistry A Molecular Approach. Upper Saddle River, NJ: Pearson Prentice Hall, 2008
  3. "(-)-3-Methylhexane".
  4. "(+)-3-Methylhexane".
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