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6728-26-3 molecular structure
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hex-2-enal

ChemBase ID: 90540
Molecular Formular: C6H10O
Molecular Mass: 98.143
Monoisotopic Mass: 98.07316494
SMILES and InChIs

SMILES:
O=C/C=C/CCC
Canonical SMILES:
CCC/C=C/C=O
InChI:
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3
InChIKey:
MBDOYVRWFFCFHM-UHFFFAOYSA-N

Cite this record

CBID:90540 http://www.chembase.cn/molecule-90540.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hex-2-enal
(2E)-hex-2-enal
IUPAC Traditional name
hexenal
(E)-2-hexenal
Synonyms
trans-2-Hexenal
trans-2-Hexenal
beta-Propyl Acrolein
2-Hexenal, (E)-
trans-2-Hexenal
Leaf aldehyde
trans-2-Hexen-1-al
反式-2-己烯醛
反式-2-己烯醛
叶醛
2-己烯醛
CAS Number
6728-26-3
EC Number
229-778-1
MDL Number
MFCD00007008
Beilstein Number
1699684
PubChem SID
162077337
24877723
24848063
24901149
24901151
PubChem CID
5281168
FEMA ID
2560
Council of Europe Number
748
Flavis Number
5.073

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6501033  LogD (pH = 7.4) 1.6501033 
Log P 1.6501033  Molar Refractivity 31.2415 cm3
Polarizability 11.614851 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
37-38°C/8mm expand Show data source
47 °C/17 mmHg(lit.) expand Show data source
47°C expand Show data source
47°C/17mm expand Show data source
Flash Point
100.4 °F expand Show data source
38 °C expand Show data source
38°C expand Show data source
38.3°C expand Show data source
38°C(100°F) expand Show data source
Density
0.84 g/ml expand Show data source
0.846 expand Show data source
0.846 g/mL at 25 °C(lit.) expand Show data source
0.848 expand Show data source
Refractive Index
1.4470 expand Show data source
n20/D 1.446 expand Show data source
n20/D 1.446(lit.) expand Show data source
Vapor Pressure
10 mm Hg @ 20°C expand Show data source
10 mmHg ( 20 °C) expand Show data source
Vapor Density
3.4 (vs air) expand Show data source
Organoleptic
almond; apple; fruity; vegetable; green; minty expand Show data source
almond; apple; green; plum; sweet; vegetable expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
MP5900000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1988 expand Show data source
1993 expand Show data source
UN1989 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
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Australian Hazchem
3Y expand Show data source
Risk Statements
10-21/22-36/37/38 expand Show data source
10-21/22-43 expand Show data source
10-21/22-43-51/53 expand Show data source
R:10-22-27 expand Show data source
Safety Statements
16-36/37 expand Show data source
16-36/37-61 expand Show data source
26-36/37-60 expand Show data source
S:16-36/37/39 expand Show data source
EU Classification
F1 expand Show data source
EU Hazard Identification Number
3B expand Show data source
Emergency Response Guidebook(ERG) Number
128 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H302-H311-H315-H317-H319-H335 expand Show data source
H226-H302-H311-H317 expand Show data source
H301-H311-H315-H319-H335-H226 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338-P312 expand Show data source
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 1988 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FCC expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥95% expand Show data source
≥97.0% (GC) expand Show data source
98% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
natural expand Show data source
NI expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Impurities
<3% hexenoic acid expand Show data source
≤2% 2-hexenoic acid expand Show data source
Linear Formula
CH3CH2CH2CH=CHCHO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05215800 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02157365 external link
1 ml = approx. 0.84 g
Sigma Aldrich - W256005 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8, 20 kg in comp drum
Sigma Aldrich - 132659 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - W256110 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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