3,7-dimethyloct-6-en-1-yl 2-methylbut-2-enoate 3,7-dimethyloct-6-en-1-yl 2-methylidenebutanoate

• ChemBase ID: 149412
• Molecular Formular: C30H52O4
• Molecular Mass: 476.73148
• Monoisotopic Mass: 476.38656014
• SMILES: CCC(=C)C(=O)OCCC(C)CCC=C(C)C.C/C=C(\C)/C(=O)OCCC(C)CCC=C(C)C
• Canonical SMILES: CCC(=C)C(=O)OCCC(CCC=C(C)C)C.C/C=C(/C(=O)OCCC(CCC=C(C)C)C)\C
• InChI: InChI=1S/2C15H26O2/c2*1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,13H,7,9-11H2,1-5H3;8,13H,5-7,9-11H2,1-4H3
• InChIKey: WWYVFYUOASWQQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyloct-6-en-1-yl 2-methylbut-2-enoate 3,7-dimethyloct-6-en-1-yl 2-methylidenebutanoate
• IUPAC Traditional name: 3,7-dimethyloct-6-en-1-yl 2-methylbut-2-enoate 3,7-dimethyloct-6-en-1-yl 2-methylidenebutanoate
• Synonyms: Citronellyl tiglate, mixture of isomers; 惕各酸香茅酯

Database IDs

• CAS Number: 255714-11-5
• PubChem SID: 162243577; 24901996
• PubChem CID: 71311410
• Flavis Number: 9.34

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0229263
• LogD (pH = 7.4): 5.0229263
• Log P: 5.0229263
• Molar Refractivity: 73.2434 cm^3
• Polarizability: 28.65341 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 144-145 °C/9 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.903 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.465(lit.)
• Organoleptic: fruity; rose

Safety Information

• German water hazard class: 2

Pharmacology Properties

• Allergens: no known allergens, no known allergens

Product Information

• Purity: ≥96%
• Grade: Kosher
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: CH3CH=C(CH3)CO2CH2CH2CH(CH3)CH2CH2CH=C(CH3)2

DETAILS

Sigma Aldrich - W500607

Packaging
1 sample in glass bottle