(2H16)heptane

• ChemBase ID: 146717
• Molecular Formular: C7H16
• Molecular Mass: 100.20194
• Monoisotopic Mass: 100.12520051
• SMILES: CCCCCCC
• Canonical SMILES: CCCCCCC
• InChI: InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
• InChIKey: IMNFDUFMRHMDMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₁₆)heptane
• IUPAC Traditional name: (^2H₁₆)heptane
• Synonyms: Heptane-d16; n-Heptane-d; 氘代正庚烷-d16

Database IDs

• CAS Number: 33838-52-7
• EC Number: 205-563-8
• MDL Number: MFCD00062744
• Beilstein Number: 1730763
• PubChem SID: 162240909; 24858288
• PubChem CID: 524600

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5757065
• LogD (pH = 7.4): 3.5757065
• Log P: 3.5757065
• Molar Refractivity: 34.0092 cm^3
• Polarizability: 13.67605 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid in prescored ampoules
• Melting Point: -91 °C(lit.); -91 to -89°C
• Boiling Point: 97-99°C; 98 °C(lit.)
• Flash Point: 24.8 °F; -4 °C; -4°C(24°F)
• Auto Ignition Point: 595 °F
• Density: 0.794; 0.794 g/mL at 25 °C(lit.)
• Refractive Index: 1.3877; n20/D 1.3844(lit.)
• Vapor Pressure: 40 mmHg ( 20 °C)
• Vapor Density: 3.5 (vs air)
• Mass Shift: M+16

Safety Information

• Storage Warning: Hygroscopic
• RTECS: MI7700000
• European Hazard Symbols: Flammable (F); Nature polluting (N); X
• UN Number: 1206; UN1206
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-38-50/53-65-67
• Safety Statements: 16; 9-16-29-33-60-61-62
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H410; H225-H304-H400-H410-H315-H336
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P261-P273-P301 + P310-P331-P501
• RID/ADR: UN 1206 3/PG 2

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 116.33
• Linear Formula: CD3(CD2)5CD3

DETAILS

Sigma Aldrich - 303011

Packaging
1, 5 g in ampule