heptane

• ChemBase ID: 104824
• 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: heptane
• IUPAC Traditional name: heptane
• Synonyms: Heptane; n-Heptane; n-Heptane, HPLC grade; n-Heptane, Spectrophotometric Grade; n-Heptane, anhydrous; Heptane; Dipropyl Methane; Gettysolve-C; Heptyl Hydride; Heptane; n-HEPTANE; N-HEPTANE, CERTIFIED GRADE; N-HEPTANE, HPLC/SPECTRO GRADE; N-HEPTANE, ANHYDROSOLV GRADE; Heptane Fraction; n-Heptane, Environmental Grade; 庚烷; 正庚烷; 正庚烷, HPLC级; 正庚烷, 光谱级; 正庚烷, 无水, 氩气下可重封的ChemSeal™瓶包装; 庚烷分馏物; 正庚烷, 环境级

Database IDs

• CAS Number: 142-82-5
• EC Number: 205-563-8
• MDL Number: MFCD00009544
• Beilstein Number: 1730763
• Merck Index: 144659
• PubChem SID: 24887525; 24854818; 24883760; 24859343; 24859239; 24873945; 24881399; 162093298; 24861609; 24849629; 24861281; 24873952; 24873960; 24867954; 24849307; 24849632; 24872911
• PubChem CID: 8900
• CHEBI ID: 43098
• CHEMBL: 134658
• Chemspider ID: 8560
• Gmelin ID: 49760
• MeSH Name: n-heptane
• Unique Ingredient Identifier: 456148SDMJ
• Wikipedia Title: Heptane

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: APHA: ≤10; Colourless liquid; Liquid
• Melting Point: -90.6 °C; -90.95 - -90.15°C (182.2 - 183 K); -91 °C(lit.); -91°C
• Boiling Point: 88 - 105 °C at 10130 hPa; 94-100 °C; 97-99°C; 98 °C; 98 °C(lit.); 98.05 - 98.65°C (371.2 - 371.8 K)
• Flash Point: < 0 °C (closed cup); 24.8 °F; -4 °C; -4.0 °C; -4°C(24°F)
• Auto Ignition Point: 223.0 °C; 433 °F; ca. 200 °C
• Density: .688 g/cm^3 at 25 °C; 0.684; 0.684 g/mL at 20 °C; 0.684 g/mL at 25 °C(lit.); 0.71 g/mL at 20 °C; 679.5 mg mL^-1
• Refractive Index: 1.387; 1.3877; n20/D 1.387(lit.); n20/D 1.3870-1.3880; n20/D 1.388; n20/D 1.397
• Vapor Pressure: 40 mmHg ( 20 °C); 5.33 kPa (at 20.0 °C); 53 hPa at 22.3 °C; 83 mmHg ( 37.7 °C)
• Vapor Density: 3.5 (vs air); 3.52 (air = 1)
• Partition Coefficient: 4.274
• Absorption Wavelength: λ: 197 nm Amax: 1.00; λ: 200 nm Amax: ≤0.70; λ: 200 nm Amax: ≤1.00; λ: 210 nm Amax: ≤0.40; λ: 210 nm Amax: 0.40; λ: 220 nm Amax: ≤0.10; λ: 220 nm Amax: 0.15; λ: 225 nm Amax: ≤0.10; λ: 230 nm Amax: ≤0.05; λ: 230 nm Amax: 0.05; λ: 245 nm Amax: ≤0.01; λ: 250 nm Amax: ≤0.01; λ: 260 nm Amax: ≤0.01; λ: 260-400 nm Amax: 0.01; λ: 300-400 nm Amax: ≤0.005; λ: 400 nm Amax: ≤0.01; λmax 400 nm (2nd)
• Henry Constant: 12 nmol Pa^-1 kg^-1
• Dipole Moment: 0.0 D
• Viscosity: 386 μPa s
• Odor: Petrolic
• Heat Capacity: 224.64 J K^-1 mol^-1
• Std enthalpy of combustion: -4.825–-4.809 MJ mol^-1
• Std enthalpy of formation: -225.2–-223.6 kJ mol^-1
• Std molar entropy: 328.57 J K^-1 mol^-1
• Transmittance: 200 nm, ≥20%; 220 nm, ≥80%; 245 nm, ≥98%

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: MI7700000
• European Hazard Symbols: Flammable (F); Nature polluting (N); X; Harmful (Xn)
• UN Number: 1206; UN1206
• German water hazard class: 2; 3
• Hazard Class: 3
• Packing Group: 2; II
• Australian Hazchem: 3YE
• Risk Statements: 11-38-50/53-65-67; R:11-38-50/53-65-67; R11, R38, R50/53, R65, R67
• Safety Statements: 16-61-62; 2-9-16-29-33-60-61-62; 9-16-29-33-60-61-62; S:9-16-29-33-60-61; S2, S16, S29, S33
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 128
• TSCA Listed: 是
• EU Index: 601-008-00-2
• GHS Pictograms: GHS environment; GHS exclamation mark; GHS flame; GHS health hazard; GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: DANGER; Danger
• NFPA704:
  

  3

  1

  0
• Explode Limits: 1.05–6.7%; 7 %
• GHS Hazard statements: 225, 304, 315, 336, 410; H225-H304-H315-H336-H410; H225-H304-H400-H410-H315-H336
• GHS Precautionary statements: 210, 261, 273, 301+310, 331; P210-P241-P301+P310-P303+P361+P353-P405-P501A; 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 1206 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: >99%; ≥95% (GC); ≥96%; ≥98.0%; ≥99%; ≥99% (capillary GC); ≥99% (GC); ≥99% n-heptane basis (GC); ≥99.0%; ≥99.0% (GC); ≥99.5% (GC); ≥99.8% (GC); ≥99.9% C7 isomers basis; 95%; 96% n-isomer basis; 96+%; 99%; 99+%; 99+% n-Heptane 96% min
• Grade: absolute; analytical standard; anhydrous; B&J Brand (product of Burdick & Jackson); biotech. grade; CHROMASOLV®; CHROMASOLV® Plus; for HPLC; for pesticide residue analysis; for protein sequence analysis; HPLC; HPLC grade; Laboratory Reagent; LC-MS CHROMASOLV®; PRA grade; purification grade; puriss.; puriss. p.a.; purum; Reag. Ph. Eur.; ReagentPlus®; SAJ first grade; SAJ special grade; spectrophotometric grade
• Compostion: n-heptane, 96%
• Packaging: ampule of 1000 mg; packaged under Argon in resealable ChemSeal? bottles
• Suitability: in accordance for sequence analysis test; passes test for reaction against H2SO4; passes test for suitability for LC-MS
• Evaporation Residue: <0.0001%; <0.0002%; <0.0003%; <0.0005%; ≤0.0001%; ≤0.0003%; ≤0.0005%; ≤0.002%
• Impurities: <0.001% water; <0.005% water; <0.005% water(100 mL pkg); <0.010% water; <0.02% water; <0.030% water; ≤0.0005% free acid (as CH3COOH); ≤0.0005% free alkali (as NH3); ≤0.0005% non volatile matter; ≤0.0005% non-volatile matter; ≤0.001% free acid (as CH3COOH); ≤0.001% non-volatile matter; ≤0.0015% non-volatile matter; ≤0.005% non-volatile matter; ≤0.005% S-compounds (as S); ≤0.01% water; ≤0.01% water (Karl Fischer); ≤0.02% water; ≤0.02% water (Karl Fischer); ≤0.05% water; ≤0.05% water (Karl Fischer); ≤1 ppb fluorescence (quinine) at 254 nm; ≤1 ppb fluorescence (quinine) at 365 nm; ≤1 ppb quinine fluor., 254 nm; ≤1 ppb quinine fluor., 365 nm; ≤1.0 ppb Fluorescence (quinine) at 365 nm; ≤5 ng/L suitability for residue analysis
• Cation Traces: Al: ≤0.5 mg/kg; B: ≤0.02 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sn: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• Purified By: filtration through 0.2μm; glass distillation
• Quality: over molecular sieve (H2O ≤0.005%)
• λ: H2O reference
• Halogenated residue (GC/ECD): <4 μg/L (as heptachlor epoxide); ≤2 μg/L (as heptachlor epoxide)
• abs.: absorption/197 nm 1.0; absorption/210 nm 0.40; absorption/225 nm 0.10; λmax/254 nm 0.01
• Determination of P/N: ≤5 ng/L
• Linear Formula: CH3(CH2)5CH3

DETAILS

MP Biomedicals - 02157323

Purity: >99%
1 ml = approx. 0.68 g

Sigma Aldrich - 34999

Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 154873

Packaging
1, 2 L in glass bottle

Sigma Aldrich - 494526

Packaging
1, 2 L in Sure/Seal™

Sigma Aldrich - H2198

Other Notes
Pure-Pac® II containers require the Micromatic MacroValve coupler for dispensing solvents, Z560723.
Packaging
1, 4×2.5, 4, 4×4 L in glass bottle
20 L in steel drum
50 L in Pure-Pac™ 2
56 L in Pure-Pac™ 1
View returnable container options.
200 L in Pure-Pac™ 2
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Pure-Pac is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 51744

General description
Special brochure (85475) available at cost price.
Other Notes
Sales restrictions may apply

Sigma Aldrich - 32287

Other Notes
Pertains only in Germany: unversteuert

Sigma Aldrich - 51760

Other Notes
Sales restrictions may apply

Sigma Aldrich - 51750

Other Notes
Sales restrictions may apply

Sigma Aldrich - 09642

Packaging
Special packaging for direct use in common sequencers.

Sigma Aldrich - 34495

Other Notes
Pertains only in Germany: unversteuert

Sigma Aldrich - 324043

Application
Suitable for pesticide residue analysis
Packaging
4×4 L in glass bottle

Sigma Aldrich - 51743

General description
Special brochure (85475) available at cost price.
Other Notes
Sales restrictions may apply

Sigma Aldrich - 592579

Packaging
1, 4, 4×4 L in glass bottle
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 15677

Other Notes
Pertains only in Germany: unversteuert

Sigma Aldrich - 34873

Packaging
1, 6×1, 2, 4×2, 2.5, 4×2.5, 4×4 L in glass bottle
18 L in VerSA-Flow™
20 L in Nowpak™
45 L in ss drum
7 L in ss drum
100 mL in glass bottle
50 L in Pure-Pac™ 2
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 246654

Other Notes
Pure-Pac® II containers require the Micomatic MicroValve for dispensing solvents, Z560723.
Packaging
1, 6×1, 2, 4×2 L in Sure/Seal™
View returnable container options.
100 mL in Sure/Seal™
20 L in Pure-Pac™ 2
Legal Information
Pure-Pac is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 15674

Other Notes
Pertains only in Germany: unversteuert

Sigma Aldrich - 650536

Application
Suitable for HPLC, spectrophotometry, environmental testing
Other Notes
Pesticide Residue Analysis (as Heptachlor Epoxide) <2 μg/L
Pure-Pac® II containers require the Micromatic MacroValve coupler for dispensing solvents, Z560723.
Packaging
1, 6×1, 4, 4×4 L in glass bottle
50 L in Pure-Pac™ 2
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Pure-Pac is a registered trademark of Sigma-Aldrich Co. LLC