3,7-dimethyloct-6-enal

• ChemBase ID: 126619
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: O=CCC(CCC=C(C)C)C
• Canonical SMILES: O=CCC(CCC=C(C)C)C
• InChI: InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3
• InChIKey: NEHNMFOYXAPHSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyloct-6-enal
• IUPAC Traditional name: citronella
• Synonyms: Citronellal; (±)-3,7-Dimethyl-6-octenal; (+/-)-3,7-Dimethyl-6-octenal; (±)-Citronellal; (+/-)-香茅醛; (±)-3,7-二甲基-6-辛烯醛; (±)-香茅醛

Database IDs

• CAS Number: 106-23-0
• EC Number: 203-376-6
• MDL Number: MFCD00038090
• Beilstein Number: 1720789
• Merck Index: 142329
• PubChem SID: 24892496; 162220949; 24900994; 24900993; 24856598
• PubChem CID: 7794
• CHEBI ID: 47856
• CHEMBL: 447944
• Chemspider ID: 7506
• FEMA ID: 2307
• KEGG ID: C17384
• Unique Ingredient Identifier: QB99VZZ7GZ
• Wikipedia Title: Citronellal
• Council of Europe Number: 110; 110c
• Flavis Number: 5.021

CALCULATED PROPERTIES

• Acid pKa: 18.324015
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7098758
• LogD (pH = 7.4): 2.7098758
• Log P: 2.7098758
• Molar Refractivity: 49.2974 cm^3
• Polarizability: 18.9974 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 201-207 °C; 206-208°C; 207 °C(lit.)
• Flash Point: 186.8 °F; 75°C(167°F); 86 °C
• Density: 0.855 g/cm^3; 0.857 g/mL at 25 °C(lit.); 0.860
• Refractive Index: 1.4490; n20/D 1.451(lit.)
• Organoleptic: cherry; lemon; green; rose; sweet; lemon; citrus; green

Safety Information

• Storage Warning: Air Sensitive
• RTECS: RH2140000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38; 36/37/38-43; 36/38
• Safety Statements: 26-36; 26-36/37; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335; H315-H319-H227-H303-H313; H315-H319-H335
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A; P261-P280-P305 + P351 + P338; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3
• Storage Temperature: 2-8°C
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥80%; ≥85%; ≥95.0% (GC); ≥98.0% (GC); 96%
• Grade: analytical standard; Kosher; natural
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: (CH3)2C=CHCH2CH2CH(CH3)CH2CHO

DETAILS

Sigma Aldrich - W230715

Packaging
1 kg in glass bottle
4 kg in steel drum
1 sample in glass bottle
8 kg in poly drum

Sigma Aldrich - 27470

Packaging
100 mL in glass bottle

Sigma Aldrich - W230707

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