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31654-77-0 molecular structure
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(9Z,12E)-tetradeca-9,12-dien-1-yl acetate

ChemBase ID: 132206
Molecular Formular: C16H28O2
Molecular Mass: 252.39232
Monoisotopic Mass: 252.20893014
SMILES and InChIs

SMILES:
C/C=C/C/C=C\CCCCCCCCOC(=O)C
Canonical SMILES:
C/C=C/C/C=C\CCCCCCCCOC(=O)C
InChI:
InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4,6-7H,5,8-15H2,1-2H3/b4-3+,7-6-
InChIKey:
ZZGJZGSVLNSDPG-FDTUMDBZSA-N

Cite this record

CBID:132206 http://www.chembase.cn/molecule-132206.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(9Z,12E)-tetradeca-9,12-dien-1-yl acetate
IUPAC Traditional name
(9Z,12E)-tetradeca-9,12-dien-1-yl acetate
Synonyms
(Z,E)-9,12-TDDA
cis-9,trans-12-Tetradecadienyl acetate
CAS Number
31654-77-0
EC Number
250-753-6
MDL Number
MFCD00009868
PubChem SID
162226483
24899919
PubChem CID
5365642

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
T0893 external link Add to cart Please log in.
Data Source Data ID
PubChem 5365642 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.968291  LogD (pH = 7.4) 4.968291 
Log P 4.968291  Molar Refractivity 79.5296 cm3
Polarizability 30.498846 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 12  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
143.6 °F expand Show data source
62 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥85% (GC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T0893 external link
Biochem/physiol Actions
Pheromone for Anagasta kuhniella, Cadra elutella, Cadra figulilella, Cadra cautella, Plodia interpunctella, Spodoptera exigua, Spodoptera exempta and Spodoptera litura.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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