3,7-dimethylocta-2,6-dien-1-yl propanoate

• ChemBase ID: 110243
• Molecular Formular: C13H22O2
• Molecular Mass: 210.31258
• Monoisotopic Mass: 210.16197994
• SMILES: CCC(=O)OC/C=C(\C)/CCC=C(C)C
• Canonical SMILES: CCC(=O)OC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3
• InChIKey: BYCHQEILESTMQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethylocta-2,6-dien-1-yl propanoate
• IUPAC Traditional name: 3,7-dimethylocta-2,6-dien-1-yl propanoate
• Synonyms: Geranyl propionate; GERANYL PROPIONATE; 丙酸香叶酯

Database IDs

• CAS Number: 105-90-8
• EC Number: 203-344-1
• MDL Number: MFCD00027009
• PubChem SID: 24900985; 162095426; 24900984
• PubChem CID: 5355853
• FEMA ID: 2517
• Council of Europe Number: 409; 409c
• Flavis Number: 9.128

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6440446
• LogD (pH = 7.4): 3.6440446
• Log P: 3.6440446
• Molar Refractivity: 64.9605 cm^3
• Polarizability: 24.963202 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 252 °C/738 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.899 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.456(lit.)
• Organoleptic: fruity; rose; sweet

Safety Information

• RTECS: RG5927906
• 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; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Grade: Halal; Kosher; natural
• Linear Formula: C2H5CO2CH2CH=C(CH3)CH2CH2CH=C(CH3)2

DETAILS

MP Biomedicals - 05214224

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W251704

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum

Sigma Aldrich - W251712

Packaging
1 kg in poly drum
1 sample in glass bottle
25, 100 g in poly bottle