ethyl (7S)-3,7,11-trimethyldodeca-2,4-dienoate

• ChemBase ID: 158287
• Molecular Formular: C17H30O2
• Molecular Mass: 266.4189
• Monoisotopic Mass: 266.2245802
• SMILES: CCOC(=O)/C=C(\C)/C=C/C[C@@H](C)CCCC(C)C
• Canonical SMILES: CCOC(=O)/C=C(/C=C/C[C@H](CCCC(C)C)C)\C
• InChI: InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/t15-/m0/s1
• InChIKey: FYQGBXGJFWXIPP-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (7S)-3,7,11-trimethyldodeca-2,4-dienoate
• IUPAC Traditional name: ethyl (7S)-3,7,11-trimethyldodeca-2,4-dienoate
• Synonyms: Ethyl 3,7,11-trimethyl-2,4-dodecadienoate; S-Hydroprene; S-烯虫乙酯

Database IDs

• CAS Number: 65733-18-8
• MDL Number: MFCD03095706
• Beilstein Number: 5255711
• PubChem SID: 24870155; 162252423
• PubChem CID: 5282198

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.667645
• LogD (pH = 7.4): 5.667645
• Log P: 5.667645
• Molar Refractivity: 83.7864 cm^3
• Polarizability: 32.344456 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H319-H331-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3082 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H30O2

DETAILS

Sigma Aldrich - 46426

Legal Information
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