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4313-03-5 molecular structure
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(2E,4E)-hepta-2,4-dienal

ChemBase ID: 90534
Molecular Formular: C7H10O
Molecular Mass: 110.1537
Monoisotopic Mass: 110.07316494
SMILES and InChIs

SMILES:
O=C/C=C/C=C/CC
Canonical SMILES:
CC/C=C/C=C/C=O
InChI:
InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3
InChIKey:
SATICYYAWWYRAM-UHFFFAOYSA-N

Cite this record

CBID:90534 http://www.chembase.cn/molecule-90534.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E,4E)-hepta-2,4-dienal
hepta-2,4-dienal
IUPAC Traditional name
2,4-heptadienal
Synonyms
2,4-Heptadienal
2,4-Heptadienal
trans,trans-2,4-Heptandienal
trans,trans-2,4-Heptadienal
(2E,4E)-1-oxohepta-2,4-diene
(2E,4E)-Hepta-2,4-dienal
2,4-HEPTADIEN-1-AL
2,4-庚二烯醛
2,4-庚二烯醛
反,反-2,4-庚二烯醛
CAS Number
4313-03-5
EC Number
224-328-0
MDL Number
MFCD00007005
Beilstein Number
1699244
PubChem SID
24850874
24844973
162077331
24901505
PubChem CID
5283321
FEMA ID
3164
Council of Europe Number
729

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7327504  LogD (pH = 7.4) 1.7327504 
Log P 1.7327504  Molar Refractivity 36.9591 cm3
Polarizability 13.223937 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
84-84.5 °C(lit.) expand Show data source
84-84.5°C expand Show data source
Flash Point
143.6 °F expand Show data source
62 °C expand Show data source
65°C expand Show data source
Density
0.881 expand Show data source
0.881 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.534(lit.) expand Show data source
n20/D 1.536 expand Show data source
Organoleptic
cinnamon; hazelnut; fatty expand Show data source
Storage Warning
Toxic/Harmful/Keep Cold expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2810 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-24-38 expand Show data source
Safety Statements
36/37-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H311-H315 expand Show data source
GHS Precautionary statements
P280-P312 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2810 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥88% expand Show data source
≥97.0% (GC) expand Show data source
90% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
purum expand Show data source
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C2H5CH=CHCH=CHCHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 180548 external link
Packaging
1 g in glass bottle
Sigma Aldrich - W316407 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100, 250 g in glass bottle
Sigma Aldrich - 00136 external link
Caution
can turn dark on storage

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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