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Molecule
ID:110545
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₁₃H₁₆O₂
Molecular Mass
204.26494
Exact Mass
204.11502975
Charge
0
InChI
InChI=1S/C13H16O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
InChIKey
IQZUZPKOFSOVET-UHFFFAOYSA-N
Canonic Smiles
CC(COC(=O)/C=C/c1ccccc1)C
Isomeric Smiles
CC(C)COC(=O)/C=C/c1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.7596169
LogD (pH = 7.4)
3.7596169
Log P
3.7596169
Molar Refractivity
61.5732
Polarizability
23.824385
Polar Surface Area
26.3
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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General Information
Calculated Properties
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RDKit
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JChem
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Academic Data
Names and Identifiers
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IUPAC Traditional name
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Synonyms
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IUPAC name
Registration numbers
Properties
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Safety Information
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Product Information
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Physical Property
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Pharmacology Properties
Related Proteins
Molecular Spectra
Molecule Details
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MP Biomedicals
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Sigma Aldrich
References
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PubChem Literature
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From Data Sources
Bioactivity
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PubChem BioAssay
Data Source
Commercial Catalog
MP Biomedicals
05215499
Sigma Aldrich
537152
W219304
Bide Pharmatech
BD135027
Academic Data
PubChem
778574
Names and Identifiers
IUPAC Traditional name
2-methylpropyl 3-phenylprop-2-enoate
2-methylpropyl (2E)-3-phenylprop-2-enoate
Synonyms
ISOBUTYL CINNAMATE
Isobutyl cinnamate
肉桂酸异丁酯
IUPAC name
2-methylpropyl 3-phenylprop-2-enoate
2-methylpropyl (2E)-3-phenylprop-2-enoate
Registration numbers
CAS Number
122-67-8
EC Number
204-564-0
PubChem SID
24878196
162096458
24900908
MDL Number
MFCD00038289
PubChem CID
778574
Council of Europe Number
327
FEMA ID
2193
Flavis Number
9.734
Molecule Details
MP Biomedicals
05215499
MP Biomedicals Rare Chemical collection
Sigma Aldrich
537152
Packaging
100 g in poly bottle
W219304
Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
5, 10 kg in poly drum
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Registration numbers
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CAS Number
•
EC Number
•
PubChem SID
•
MDL Number
•
PubChem CID
•
Council of Europe Number
•
FEMA ID
•
Flavis Number
Properties
Safety Information
RTECS
GD9550000
Source
MSDS Link
Download link
Source
Download link
Source
Download link
Source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
Source
German water hazard class
2
Source
Regulation Compliance
FCC
Source
EU Regulation 1334/2008 & 178/2002
Source
FDA 21 CFR (172.515)
Source
Product Information
Certificate of Analysis
Download link
Source
Linear Formula
C6H5CH=CHCO2CH2CH(CH3)2
Source
Purity
≥98%
Source
95+%
Source
Grade
FG
Source
Kosher
Source
Halal
Source
Physical Property
Density
1 g/mL at 25 °C(lit.)
Source
1.003 g/mL at 25 °C
Source
Boiling Point
287 °C(lit.)
Source
287 °C
Source
Flash Point
113 °C
Source
235.4 °F
Source
Refractive Index
n20/D 1.54(lit.)
Source
n20/D 1.54
Source
fruity; peach; sweet
Source
Pharmacology Properties
Allergens
no known allergens
Source
Organoleptic
