4-methylheptane

• ChemBase ID: 111816
• Molecular Formular: C8H18
• Molecular Mass: 114.22852
• Monoisotopic Mass: 114.14085058
• SMILES: CCCC(C)CCC
• Canonical SMILES: CCCC(CCC)C
• InChI: InChI=1S/C8H18/c1-4-6-8(3)7-5-2/h8H,4-7H2,1-3H3
• InChIKey: CHBAWFGIXDBEBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylheptane
• IUPAC Traditional name: 4-methylheptane
• Synonyms: 4-METHYLHEPTANE; 4-Methylheptane; 4-甲基庚烷

Database IDs

• CAS Number: 589-53-7
• EC Number: 209-650-1
• MDL Number: MFCD00009409
• Beilstein Number: 1696874
• PubChem SID: 162096789; 24847005; 24885098
• PubChem CID: 11512

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8627257
• LogD (pH = 7.4): 3.8627257
• Log P: 3.8627257
• Molar Refractivity: 38.5578 cm^3
• Polarizability: 15.52291 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -121 °C(lit.)
• Boiling Point: 117-118 °C(lit.)
• Flash Point: 39.2 °F; 4 °C
• Density: 0.705 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.398; n20/D 1.398(lit.)
• Vapor Pressure: 0.77 psi ( 37.7 °C)

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1262
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-38-50/53-65-67; R:18
• Safety Statements: 9-16-29-33-60-61-62; S:29
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H410
• GHS Precautionary statements: P210-P261-P273-P301 + P310-P331-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1262 3/PG 2

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: purum
• Linear Formula: (CH3CH2CH2)2CHCH3

DETAILS

MP Biomedicals - 05221157

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 111023

Packaging
1 g in ampule