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21834-92-4 molecular structure
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5-methyl-2-phenylhex-2-enal

ChemBase ID: 107660
Molecular Formular: C13H16O
Molecular Mass: 188.26554
Monoisotopic Mass: 188.12011513
SMILES and InChIs

SMILES:
CC(C)C/C=C(\C=O)/c1ccccc1
Canonical SMILES:
O=C/C(=C\CC(C)C)/c1ccccc1
InChI:
InChI=1S/C13H16O/c1-11(2)8-9-13(10-14)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3
InChIKey:
YURDCJXYOLERLO-UHFFFAOYSA-N

Cite this record

CBID:107660 http://www.chembase.cn/molecule-107660.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-2-phenylhex-2-enal
IUPAC Traditional name
5-methyl-2-phenylhex-2-enal
Synonyms
5-Methyl-2-phenyl-2-hexenal
5-METHYL-2-PHENYL-2-HEXENAL
5-甲基-2-苯基-2-己烯醛
CAS Number
21834-92-4
EC Number
244-602-3
MDL Number
MFCD00036615
PubChem SID
162093743
24901547
PubChem CID
5463934
FEMA ID
3199
Council of Europe Number
10365
Flavis Number
5.099

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5463934 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6052103  LogD (pH = 7.4) 3.6052103 
Log P 3.6052103  Molar Refractivity 60.2422 cm3
Polarizability 23.163774 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)
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
0.973 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.534(lit.) expand Show data source
Vapor Density
>1 (vs air) expand Show data source
Organoleptic
chocolate 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
German water hazard class
3 expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
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
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥96% 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
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3)2CHCH2CH=C(C6H5)CHO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05204519 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W319902 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100, 250 g in glass bottle
5 kg in steel drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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