3,7-dimethyloct-6-en-1-yl butanoate

• ChemBase ID: 107210
• Molecular Formular: C14H26O2
• Molecular Mass: 226.35504
• Monoisotopic Mass: 226.19328007
• SMILES: CCCC(=O)OCCC(C)CCC=C(C)C
• Canonical SMILES: CCCC(=O)OCCC(CCC=C(C)C)C
• InChI: InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3
• InChIKey: XQPZQXTWYZAXAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyloct-6-en-1-yl butanoate
• IUPAC Traditional name: 3,7-dimethyloct-6-en-1-yl butanoate
• Synonyms: CITRONELLYL BUTYRATE; Citronellyl butyrate; 丁酸香茅酯

Database IDs

• CAS Number: 94133-43-4; 141-16-2
• EC Number: 205-463-4
• MDL Number: MFCD00036581
• PubChem SID: 24900997; 162093749
• PubChem CID: 8835
• FEMA ID: 2312
• Council of Europe Number: 275
• Flavis Number: 9.049

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3382854
• LogD (pH = 7.4): 4.3382854
• Log P: 4.3382854
• Molar Refractivity: 68.8655 cm^3
• Polarizability: 27.045694 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 245 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.873 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.445(lit.)
• Organoleptic: fruity; rose; sweet

Safety Information

• RTECS: RH3430000
• 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
• Regulation Compliance: FCC

Product Information

• Purity: ≥90%
• Grade: NI
• Linear Formula: CH3CH2CH2CO2CH2CH2CH(CH3)CH2CH2CH=C(CH3)2