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

• ChemBase ID: 150121
• Molecular Formular: C15H28O2
• Molecular Mass: 240.38162
• Monoisotopic Mass: 240.20893014
• SMILES: CCCCC(=O)OCCC(C)CCC=C(C)C
• Canonical SMILES: CCCCC(=O)OCCC(CCC=C(C)C)C
• InChI: InChI=1S/C15H28O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h8,14H,5-7,9-12H2,1-4H3
• InChIKey: PFOJEJPZUVQHEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyloct-6-en-1-yl pentanoate
• IUPAC Traditional name: 3,7-dimethyloct-6-en-1-yl pentanoate
• Synonyms: Citronellyl valerate; 戊酸香茅酯

Database IDs

• CAS Number: 7540-53-6
• EC Number: 231-416-2
• MDL Number: MFCD00036548
• PubChem SID: 24901002; 162244283
• PubChem CID: 61416
• FEMA ID: 2317
• Council of Europe Number: 469
• Flavis Number: 9.151

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.782854
• LogD (pH = 7.4): 4.782854
• Log P: 4.782854
• Molar Refractivity: 73.4665 cm^3
• Polarizability: 28.89051 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 237 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.88 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.445(lit.)
• Organoleptic: honey; herbaceous; rose

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥85%
• Grade: NI
• Linear Formula: CH3(CH2)3CO2CH2CH2CH(CH3)CH2CH2CH=C(CH3)2