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93-53-8 molecular structure
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2-phenylpropanal

ChemBase ID: 110580
Molecular Formular: C9H10O
Molecular Mass: 134.1751
Monoisotopic Mass: 134.07316494
SMILES and InChIs

SMILES:
CC(C=O)c1ccccc1
Canonical SMILES:
O=CC(c1ccccc1)C
InChI:
InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3
InChIKey:
IQVAERDLDAZARL-UHFFFAOYSA-N

Cite this record

CBID:110580 http://www.chembase.cn/molecule-110580.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenylpropanal
IUPAC Traditional name
benzeneacetaldehyde, α-methyl-
Synonyms
2-Phenylpropanal
Hydratropaldehyde
2-Phenylpropionaldehyde
HYDRATROPIC ALDEHYDE
氢化阿托醛
龙葵醛
2-苯基丙醛
CAS Number
93-53-8
EC Number
202-255-5
MDL Number
MFCD00006973
Beilstein Number
1905601
4291321
PubChem SID
24901374
162096180
24854478
24878254
PubChem CID
7146
FEMA ID
2886
Council of Europe Number
126
Flavis Number
5.038

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.452971  H Acceptors
H Donor LogD (pH = 5.5) 1.9953642 
LogD (pH = 7.4) 1.9953641  Log P 1.9953642 
Molar Refractivity 41.0147 cm3 Polarizability 15.938049 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
92-94 °C/12 mmHg(lit.) expand Show data source
92-94°C/12mm expand Show data source
Flash Point
168.8 °F expand Show data source
76 °C expand Show data source
79°C(174°F) expand Show data source
Density
1.002 g/mL at 20 °C expand Show data source
1.002 g/mL at 25 °C(lit.) expand Show data source
1.010 expand Show data source
Refractive Index
1.5170 expand Show data source
n20/D 1.517(lit.) expand Show data source
n20/D 1.518 expand Show data source
Organoleptic
floral expand Show data source
Storage Warning
Air Sensitive expand Show data source
RTECS
CY1460000 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
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P261-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
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
FDA 21 CFR (172.515) 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
97% 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
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3CH(C6H5)CHO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05215601 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 241369 external link
Packaging
5, 100, 500 g in glass bottle
Sigma Aldrich - W288608 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in comp drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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