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2463-63-0 molecular structure
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hept-2-enal

ChemBase ID: 90536
Molecular Formular: C7H12O
Molecular Mass: 112.16958
Monoisotopic Mass: 112.088815
SMILES and InChIs

SMILES:
O=C/C=C/CCCC
Canonical SMILES:
CCCC/C=C/C=O
InChI:
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3
InChIKey:
NDFKTBCGKNOHPJ-UHFFFAOYSA-N

Cite this record

CBID:90536 http://www.chembase.cn/molecule-90536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hept-2-enal
(2E)-hept-2-enal
IUPAC Traditional name
2-heptenal
2-heptenal, (2E)-
Synonyms
trans-2-Heptenal
2-HEPTEN-1-AL
trans-2-Heptenal
(E)-Hept-2-enal
hept-2-enal
反-2-庚烯醛
CAS Number
2463-63-0
18829-55-5
EC Number
242-608-0
MDL Number
MFCD00007010
Beilstein Number
1700822
PubChem SID
24855157
24845054
24901506
162077333
24859427
PubChem CID
5283316
FEMA ID
3165
Council of Europe Number
730
Flavis Number
5.15

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.094672  LogD (pH = 7.4) 2.094672 
Log P 2.094672  Molar Refractivity 35.8425 cm3
Polarizability 13.459945 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
90-91 °C/50 mmHg(lit.) expand Show data source
90-91°C/50mm expand Show data source
Flash Point
123.8 °F expand Show data source
51 °C expand Show data source
53°C expand Show data source
Density
0.857 expand Show data source
0.857 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.450 expand Show data source
n20/D 1.450(lit.) expand Show data source
Vapor Density
>1 (vs air) expand Show data source
Hydrophobicity(logP)
2.107 expand Show data source
Organoleptic
apple; lemon; green; fatty; spicy; vegetable expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
MJ8795000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
1988 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
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10-20/21-43 expand Show data source
Safety Statements
16-36/37 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-H317-H332 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 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
Allergens
no known allergens expand Show data source
Purity
≥95% expand Show data source
≥96.0% (GC) expand Show data source
90% expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Grade
FG expand Show data source
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
Download expand Show data source
Contains
0.1-0.5% alpha-tocopherol as antioxidant expand Show data source
Linear Formula
CH3(CH2)3CH=CHCHO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05215629 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 05215627 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W316504 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
200 g in poly bottle
4 kg in steel drum
Sigma Aldrich - 324140 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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