heptanal

• ChemBase ID: 90535
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: O=CCCCCCC
• Canonical SMILES: CCCCCCC=O
• InChI: InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
• InChIKey: FXHGMKSSBGDXIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptanal
• IUPAC Traditional name: heptanal
• Synonyms: Heptanal; Heptaldehyde; Oenanthaldehyde; 1-Heptanal; Aldehyde C7; Enanthaldehyde; Heptaldehyde; Heptaldehyde; Heptanal; n-HEPTALDEHYDE; Heptanaldehyde; Aldehyde C-7; Enanthal; Heptyl aldehyde; Heptanal; 七碳醛; 正庚醛; 水芹醛; 庚醛; 庚醛

Database IDs

• CAS Number: 111-71-7
• EC Number: 203-898-4
• MDL Number: MFCD00007028
• Beilstein Number: 1560236
• Merck Index: 144658
• PubChem SID: 162077332; 24901127; 24886800; 24895151
• PubChem CID: 8130
• CHEMBL: 18104
• Chemspider ID: 7838
• FEMA ID: 2540
• KEGG ID: C14390
• Unique Ingredient Identifier: 92N104S3HF
• Wikipedia Title: Heptanal
• Council of Europe Number: 117
• Flavis Number: 5.031

CALCULATED PROPERTIES

• Acid pKa: 17.785637
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0968485
• LogD (pH = 7.4): 2.0968485
• Log P: 2.0968485
• Molar Refractivity: 34.7492 cm^3
• Polarizability: 13.697401 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Slightly soluble in water
• Apperance: Clear liquid
• Melting Point: -43 °C(lit.); -43°C; -43.3°C; -43°C
• Boiling Point: 152.8°C; 152-154°C; 153 °C(lit.); 153°C
• Flash Point: 35 °C; 35°C; 35°C(95°F); 95 °F
• Density: 0.80902 at 30 °C; 0.817 g/mL at 25 °C(lit.); 0.818; 0.850
• Refractive Index: 1.4125; n20/D 1.413; n20/D 1.413(lit.)
• Organoleptic: oily; nutty; fruity; woody; fatty

Safety Information

• Storage Warning: Hygroscopic; Irritant
• RTECS: MI6900000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Irritant (Xi)
• UN Number: 3056; UN3056
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; 10-36/37/38-50/53; 10-38; R:10-36/37
• Safety Statements: 23-26-37; 26-36-60-61; S:9-16-26-29
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H226-H315; H226-H315-H318-H335-H400; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P273-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3056 3/PG 3
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Product Information

• Purity: ≥92%; ≥95% (GC); 95%; 97%
• Grade: Halal; NI; technical
• Contains: ~0.1% hydroquinone as stabilizer
• Linear Formula: CH3(CH2)5CHO

DETAILS

MP Biomedicals - 05211562

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W254002

Packaging
1 kg in glass bottle
4, 8 kg in steel drum
1 sample in glass bottle
20 kg in comp drum

Sigma Aldrich - H2120

Packaging
1 L in glass bottle
2, 100, 500 mL in glass bottle