octanal

• ChemBase ID: 109077
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CCCCCCCC=O
• Canonical SMILES: CCCCCCCC=O
• InChI: InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
• InChIKey: NUJGJRNETVAIRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octanal
• IUPAC Traditional name: octanal
• Synonyms: n-CAPRYLIC ALDEHYDE; Aldehyde C8; Octyl aldehyde; Octanal; Caprylaldehyde; Caprylic aldehyde; Octanaldehyde; Aldehyde C-8; Octanal; 1-辛醛; 正辛醛; 羊脂醛; 辛醛

Database IDs

• CAS Number: 124-13-0
• EC Number: 204-683-8
• MDL Number: MFCD00007029
• Beilstein Number: 1744086
• Merck Index: 141766
• PubChem SID: 162096133; 24852947; 24901333; 24898024; 24901334
• PubChem CID: 454
• Chemspider ID: 441
• FEMA ID: 2797
• Unique Ingredient Identifier: XGE9999H19
• Wikipedia Title: Octanal
• Council of Europe Number: 97
• Flavis Number: 5.009

CALCULATED PROPERTIES

• Acid pKa: 17.785517
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5414171
• LogD (pH = 7.4): 2.5414171
• Log P: 2.5414171
• Molar Refractivity: 39.3502 cm^3
• Polarizability: 15.542171 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Slightly soluble in water
• Apperance: Colorless or lightly yellow liquid
• Melting Point: 11 - 13°C; 12 - 15°C; 12-15 °C(lit.); 12-15°C
• Boiling Point: 169-171°C; 171 °C(lit.); 171°C; 66-68 °C/10 mmHg
• Flash Point: 125.6 °F; 51 °C; 52 °C; 56°C(133°F)
• Density: 0.82 g/mL at 25 °C(lit.); 0.821; 0.821 g/cm^3; 0.822 g/mL at 20 °C
• Refractive Index: 1.4195; n20/D 1.419; n20/D 1.421(lit.)
• Vapor Pressure: 2 mmHg ( 20 °C); 850 mmHg ( 25 °C)
• Hydrophobicity(logP): 2.95
• Organoleptic: honey; citrus; fatty; honey; fatty; citrus; fruity

Safety Information

• RTECS: RG7780000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1191; UN1191
• German water hazard class: 2; 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 36/37/38
• Safety Statements: 16; 23-26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1191 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥92%; ≥98.0% (GC); 95%; 98%; 99%
• Grade: FG; Halal; Kosher; natural; NI; purum
• Linear Formula: CH3(CH2)6CHO

DETAILS

MP Biomedicals - 05209744

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W279706

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

Sigma Aldrich - W279714

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum

Sigma Aldrich - O5608

Packaging
25, 100, 500 mL in glass bottle