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

• ChemBase ID: 150206
• Molecular Formular: C13H24O2
• Molecular Mass: 212.32846
• Monoisotopic Mass: 212.17763001
• SMILES: CCC(=O)OCCC(C)CCC=C(C)C
• Canonical SMILES: CCC(=O)OCCC(CCC=C(C)C)C
• InChI: InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3
• InChIKey: POPNTVRHTZDEBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyloct-6-en-1-yl propanoate
• IUPAC Traditional name: 3,7-dimethyloct-6-en-1-yl propanoate
• Synonyms: Citronellyl propionate; 丙酸香茅酯

Database IDs

• CAS Number: 141-14-0
• EC Number: 205-461-3
• MDL Number: MFCD00027010
• PubChem SID: 24901001; 24901000; 162244367
• PubChem CID: 8834
• FEMA ID: 2316
• Council of Europe Number: 410c; 410
• Flavis Number: 9.129

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8937166
• LogD (pH = 7.4): 3.8937166
• Log P: 3.8937166
• Molar Refractivity: 64.2645 cm^3
• Polarizability: 25.201178 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 242 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.877 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.444(lit.)
• Organoleptic: fruity; rose

Safety Information

• RTECS: RH3487500
• 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: ≥90%; ≥95%
• Grade: FG; Kosher; natural (US); NI
• Linear Formula: C2H5CO2CH2CH2CH(CH3)CH2CH2CH=C(CH3)2

DETAILS

Sigma Aldrich - W231614

Packaging
25, 100 g in poly bottle

Sigma Aldrich - W231606

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