3-Methylhexane

3-Methylhexane

Names
Preferred IUPAC name 3-Methylhexane[1]
Identifiers
CAS Number	589-34-4 Y (R): 78918-91-9 (S): 6131-24-4
3D model (JSmol)	Interactive image (R): Interactive image (S): Interactive image
Beilstein Reference	1718739
ChEBI	CHEBI:143848
ChEMBL	ChEMBL31377 Y
ChemSpider	11023 Y (R): 21428376 (S): 553610 Y
ECHA InfoCard	100.008.768
EC Number	209-643-3
PubChem CID	11507 (R): 13800357 (S): 638046
UNII	1J3ZK6L6VY Y (R): 597F91020C (S): 66M56682SH
UN number	1206
CompTox Dashboard (EPA)
InChI InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3 Y Key: VLJXXKKOSFGPHI-UHFFFAOYSA-N Y (R): InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3/t7-/m1/s1 Key: VLJXXKKOSFGPHI-SSDOTTSWSA-N (S): InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3/t7-/m0/s1 Key: VLJXXKKOSFGPHI-ZETCQYMHSA-N
SMILES CCCC(C)CC (R): CCC[C@H](C)CC (S): CCC[C@@H](C)CC
Properties
Chemical formula	C7H16
Molar mass	100.205 g·mol−1
Appearance	Colorless liquid
Odor	Odorless
Density	686 mg mL−1
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−1 kg−1
Refractive index (nD)	1.388–1.389
Thermochemistry
Heat capacity (C)	216.7 J K−1 mol−1 (at −9.0 °C)
Std molar entropy (S⦵298)	309.6 J K−1 mol−1
Std enthalpy of formation (ΔfH⦵298)	−228.7–−226.1 kJ mol−1
Std enthalpy of combustion (ΔcH⦵298)	−4.8151–−4.8127 MJ mol−1
Hazards
GHS labelling:
Pictograms
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	2-Methylpentane 3-Methylpentane 3-Ethylpentane 2-Methylhexane 2-Methylheptane 3-Methylheptane
Related compounds	2-Ethyl-1-butanol Valnoctamide 2-Ethylhexanol Valpromide 2-Ethylhexanoic acid
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa). N verify (what is YN ?) Infobox references

3-Methylhexane is a branched hydrocarbon with two enantiomers.^[2] 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^[3] and (S)-3-methylhexane.^[4]

References

This page was last edited on 28 August 2022, at 10:47