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2306-78-7 molecular structure
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3,7,11-trimethyldodeca-1,6,10-trien-3-yl acetate

ChemBase ID: 112694
Molecular Formular: C17H28O2
Molecular Mass: 264.40302
Monoisotopic Mass: 264.20893014
SMILES and InChIs

SMILES:
CC(=O)OC(C)(CC/C=C(\C)/CCC=C(C)C)C=C
Canonical SMILES:
C=CC(OC(=O)C)(CC/C=C(/CCC=C(C)C)\C)C
InChI:
InChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3
InChIKey:
PRNJXUQTUSFYLV-UHFFFAOYSA-N

Cite this record

CBID:112694 http://www.chembase.cn/molecule-112694.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,7,11-trimethyldodeca-1,6,10-trien-3-yl acetate
IUPAC Traditional name
3,7,11-trimethyldodeca-1,6,10-trien-3-yl acetate
Synonyms
NEROLIDYL ACETATE
CAS Number
2306-78-7
PubChem SID
162098311
PubChem CID
5363426

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05225337 external link Add to cart Please log in.
Data Source Data ID
PubChem 5363426 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.748332  LogD (pH = 7.4) 4.748332 
Log P 4.748332  Molar Refractivity 83.1607 cm3
Polarizability 32.108677 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05225337 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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