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1516-17-2 molecular structure
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hexa-2,4-dien-1-yl acetate

ChemBase ID: 110616
Molecular Formular: C8H12O2
Molecular Mass: 140.17968
Monoisotopic Mass: 140.08372962
SMILES and InChIs

SMILES:
C/C=C/C=C/COC(=O)C
Canonical SMILES:
C/C=C/C=C/COC(=O)C
InChI:
InChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3
InChIKey:
PXVKYPFROMBALG-UHFFFAOYSA-N

Cite this record

CBID:110616 http://www.chembase.cn/molecule-110616.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexa-2,4-dien-1-yl acetate
(2E,4E)-hexa-2,4-dien-1-yl acetate
IUPAC Traditional name
2,4-hexadien-1-ol, acetate
Synonyms
2,4-HEXADIENYLACETATE
Sorbyl acetate
trans,trans-2,4-Hexadienyl acetate
反,反-2,4-己二烯乙酸酯
反,反-2,4-己二烯醛醋酸酯
反,反-2,4-己二烯醛醋酸酯
CAS Number
1516-17-2
EC Number
216-163-8
MDL Number
MFCD00036521
Beilstein Number
1702607
PubChem SID
24878757
24901982
162105766
PubChem CID
5363491
FEMA ID
4132
Flavis Number
9.573

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5676489  LogD (pH = 7.4) 1.5676489 
Log P 1.5676489  Molar Refractivity 42.5676 cm3
Polarizability 15.744822 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
alcohol: soluble expand Show data source
H2O: insoluble expand Show data source
Boiling Point
100°C/20mm expand Show data source
192-193 °C(lit.) expand Show data source
Flash Point
181.4 °F expand Show data source
71°C(159°F) expand Show data source
83 °C expand Show data source
Density
0.930 expand Show data source
0.939 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4767 expand Show data source
n20/D 1.474(lit.) expand Show data source
Organoleptic
pineapple; sweet; wine-like expand Show data source
RTECS
AI0350000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
41 expand Show data source
Safety Statements
26-39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318 expand Show data source
H318-H227 expand Show data source
GHS Precautionary statements
P210-P280-P305+P351+P338-P310-P403+P235-P501A expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
Grade
Kosher expand Show data source
NI expand Show data source
Certificate of Analysis
Download expand Show data source
Contains
0.10% alpha-tocopherol, synthetic as antioxidant expand Show data source
Linear Formula
CH3(CH=CH)2CH2OC(O)CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05215726 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W413201 external link
Packaging
1 sample in glass bottle
100 g in glass bottle
Sigma Aldrich - 547158 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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