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623-36-9 molecular structure
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(2E)-2-methylpent-2-enal

ChemBase ID: 107659
Molecular Formular: C6H10O
Molecular Mass: 98.143
Monoisotopic Mass: 98.07316494
SMILES and InChIs

SMILES:
CC/C=C(\C)/C=O
Canonical SMILES:
C/C(=C\CC)/C=O
InChI:
InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3
InChIKey:
IDEYZABHVQLHAF-UHFFFAOYSA-N

Cite this record

CBID:107659 http://www.chembase.cn/molecule-107659.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-2-methylpent-2-enal
2-methylpent-2-enal
IUPAC Traditional name
2-pentenal, 2-methyl-
Synonyms
2-Methyl-2-pentenal
2-Methyl-2-pentenal, (E)+(Z)
2-METHYL-2-PENTENOIC ALDEHYDE
2-甲基-2-戊烯醛
2-甲基-2-戊烯醛, (E)+(Z)
CAS Number
623-36-9
EC Number
210-789-5
MDL Number
MFCD00006978
Beilstein Number
506124
PubChem SID
24901544
24857727
162106062
PubChem CID
5319754
FEMA ID
3194
Council of Europe Number
2129
Flavis Number
5.09

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6010852  LogD (pH = 7.4) 1.6010852 
Log P 1.6010852  Molar Refractivity 30.9976 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)
Melting Point
-90°C expand Show data source
Boiling Point
134-136°C expand Show data source
137-138 °C/765 mmHg(lit.) expand Show data source
Flash Point
31°C(87°F) expand Show data source
32 °C expand Show data source
89.6 °F expand Show data source
Density
0.86 g/mL at 25 °C(lit.) expand Show data source
0.860 expand Show data source
Refractive Index
1.4495 expand Show data source
n20/D 1.45(lit.) expand Show data source
Organoleptic
fruity; green expand Show data source
Storage Warning
Air Sensitive expand Show data source
RTECS
SB2100000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1989 expand Show data source
UN1988 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
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-20-36 expand Show data source
10-20-37-41 expand Show data source
Safety Statements
26 expand Show data source
26-36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H319-H332 expand Show data source
H331-H335-H318-H226 expand Show data source
GHS Precautionary statements
P260-P280-P305+P351+P338-P309-P310 expand Show data source
P305 + P351 + P338 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 1989 3/PG 3 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥97% expand Show data source
97% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C2H5CH=C(CH3)CHO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05204517 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 294667 external link
Packaging
25, 100 g in glass bottle
Sigma Aldrich - W319406 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 9 kg in steel drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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