3,7,11-trimethyldodeca-2,6,10-trienal

• ChemBase ID: 107580
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: CC(=CCC/C(=C/CC/C(=C/C=O)/C)/C)C
• Canonical SMILES: O=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C
• InChI: InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3
• InChIKey: YHRUHBBTQZKMEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7,11-trimethyldodeca-2,6,10-trienal
• IUPAC Traditional name: farnesal
• Synonyms: 3,7,11-Trimethyl-2,6,10-dodecatrienal; Farnesal, mixture of isomers; FARNESAL; 3,7,11-三甲基-2,6,10-十二烷三烯醛; 金合欢醛

Database IDs

• CAS Number: 19317-11-4; 502-67-0
• EC Number: 242-957-9
• MDL Number: MFCD00038089
• Beilstein Number: 1723427
• PubChem SID: 24901972; 24869915; 162095119
• PubChem CID: 5280598
• FEMA ID: 4019
• Flavis Number: 5.148

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3237557
• LogD (pH = 7.4): 4.3237557
• Log P: 4.3237557
• Molar Refractivity: 73.9267 cm^3
• Polarizability: 27.764263 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126-129 °C/3.5 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.909 g/mL at 25 °C(lit.)
• Refractive Index: n20/D >1.4920(lit.); n20/D 1.497

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥85%; ≥85% (NMR)
• Grade: technical
• Impurities: ≤3% water
• Empirical Formula (Hill Notation): C15H24O

DETAILS

Sigma Aldrich - W401900

Packaging
1 kg in poly bottle
1 sample in glass bottle
25, 100 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. W401900.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 46188

Packaging
1 mL in glass bottle