3,7-dimethyloct-6-en-1-yl 2-methylpropanoate

• ChemBase ID: 109900
• Molecular Formular: C14H26O2
• Molecular Mass: 226.35504
• Monoisotopic Mass: 226.19328007
• SMILES: CC(CCOC(=O)C(C)C)CCC=C(C)C
• Canonical SMILES: CC(CCC=C(C)C)CCOC(=O)C(C)C
• InChI: InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,12-13H,6,8-10H2,1-5H3
• InChIKey: ZGPPERKMXSGYRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyloct-6-en-1-yl 2-methylpropanoate
• IUPAC Traditional name: 3,7-dimethyloct-6-en-1-yl 2-methylpropanoate
• Synonyms: CITRONELLYL ISOBUTYRATE; Citronellyl isobutyrate; 异丁酸香茅酯

Database IDs

• CAS Number: 97-89-2
• EC Number: 202-616-7
• MDL Number: MFCD00026443
• PubChem SID: 24900998; 162095294
• PubChem CID: 60985
• FEMA ID: 2313
• Council of Europe Number: 296
• Flavis Number: 9.421

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4367027
• LogD (pH = 7.4): 4.4367027
• Log P: 4.4367027
• Molar Refractivity: 68.839 cm^3
• Polarizability: 27.045694 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 253 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.875 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.442(lit.)
• Organoleptic: fruity; rose

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥92%
• Grade: FG; Kosher
• Linear Formula: (CH3)2CHCO2CH2CH2CH(CH3)CH2CH2CH=C(CH3)2

DETAILS

MP Biomedicals - 05212946

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W231304

Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 9 kg in poly drum