3,7-dimethylocta-2,6-dien-1-yl 2-methylbut-2-enoate

• ChemBase ID: 110529
• Molecular Formular: C15H24O2
• Molecular Mass: 236.34986
• Monoisotopic Mass: 236.17763001
• SMILES: C/C=C(\C)/C(=O)OC/C=C(\C)/CCC=C(C)C
• Canonical SMILES: C/C=C(/C(=O)OC/C=C(/CCC=C(C)C)\C)\C
• InChI: InChI=1S/C15H24O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,10H,7,9,11H2,1-5H3
• InChIKey: OGHBUHJLMHQMHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethylocta-2,6-dien-1-yl 2-methylbut-2-enoate
• IUPAC Traditional name: 3,7-dimethylocta-2,6-dien-1-yl 2-methylbut-2-enoate
• Synonyms: GERANYL TIGLATE; 3,7-Dimethyl-2,6-Octadien-1-yl tiglate; Geranyl trans-2-methyl-2-butenoate; Geranyl tiglate; (E,E)-2-甲基-2-丁烯酸-3,7-二甲基-2,6-辛二烯-1-醇酯; 惕各酸香叶酯

Database IDs

• CAS Number: 7785-33-3
• EC Number: 232-078-9
• MDL Number: MFCD00016622
• PubChem SID: 162096449
• PubChem CID: 5367785
• FEMA ID: 4044
• Flavis Number: 9.383

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7153206
• LogD (pH = 7.4): 4.7153206
• Log P: 4.7153206
• Molar Refractivity: 75.0119 cm^3
• Polarizability: 28.416988 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 149-151 °C/7 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.923 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.480-1.484(lit.)
• Organoleptic: geranium; melon; herbaceous; citrus

Safety Information

• RTECS: RG5927900
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: >94%
• Empirical Formula (Hill Notation): C15H24O2

DETAILS

Sigma Aldrich - W404403

Biochem/physiol Actions
Odor at 1.0%
Taste at 5-10 ppm
Other Notes
Natural occurrence: Kumquat and geranium oil.