Chemistry:3-Methylhexane

3-Methylhexane
Names
	Preferred IUPAC name 3-Methylhexane
Identifiers
CAS Number	589-34-4 ; (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 ;
ChemSpider	11023 ; (R): 21428376; (S): 553610 ;
EC Number	209-643-3;
PubChem CID	11507; (R): 13800357; (S): 638046;
UNII	1J3ZK6L6VY ; (R): 597F91020C; (S): 66M56682SH;
UN number	1206
	InChI InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3 Key: VLJXXKKOSFGPHI-UHFFFAOYSA-N ; (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 (So298)	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 pictograms
GHS Signal word	Danger
GHS hazard statements	H225, H304, H315, H336, H411
GHS precautionary statements	P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+310, P302+352, P303+361+353, P304+340, P312, P321, P331, P332+313, P362, P370+378, P391, P403+233, P403+235, P405
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).
	verify (what is ?)
	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

↑ "3-METHYLHEXANE – Compound Summary". PubChem Compound. USA: Nation Center for Biotechnology Information. 26 March 2005. Identification and Related Records. https://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=11507&loc=ec_rcs.
↑ Tro, Nivaldo J. Chemistry A Molecular Approach. Upper Saddle River, NJ: Pearson Prentice Hall, 2008
↑ "(-)-3-Methylhexane". https://pubchem.ncbi.nlm.nih.gov/compound/13800357.
↑ "(+)-3-Methylhexane". https://pubchem.ncbi.nlm.nih.gov/compound/638046.

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[1] "3-METHYLHEXANE – Compound Summary". PubChem Compound. USA: Nation Center for Biotechnology Information. 26 March 2005. Identification and Related Records. https://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=11507&loc=ec_rcs.

[2] Tro, Nivaldo J. Chemistry A Molecular Approach. Upper Saddle River, NJ: Pearson Prentice Hall, 2008

[3] "(-)-3-Methylhexane". https://pubchem.ncbi.nlm.nih.gov/compound/13800357.

[4] "(+)-3-Methylhexane". https://pubchem.ncbi.nlm.nih.gov/compound/638046.

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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
EC Number	209-643-3
PubChem CID	11507 (R): 13800357 (S): 638046
UNII	1J3ZK6L6VY^Y (R): 597F91020C (S): 66M56682SH
UN number	1206
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 (k_H)	3.2 nmol Pa⁻¹ kg⁻¹
Refractive index (n_D)	1.388–1.389
Thermochemistry
Heat capacity (C)	216.7 J K⁻¹ mol⁻¹ (at −9.0 °C)
Std molar entropy (S^o₂₉₈)	309.6 J K⁻¹ mol⁻¹
Std enthalpy of formation (Δ_fH^⦵₂₉₈)	−228.7–−226.1 kJ mol⁻¹
Std enthalpy of combustion (Δ_cH^⦵₂₉₈)	−4.8151–−4.8127 MJ mol⁻¹
Hazards
GHS pictograms
GHS Signal word	Danger
GHS hazard statements	H225, H304, H315, H336, H411
GHS precautionary statements	P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+310, P302+352, P303+361+353, P304+340, P312, P321, P331, P332+313, P362, P370+378, P391, P403+233, P403+235, P405
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).
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