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122-43-0 molecular structure
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butyl 2-phenylacetate

ChemBase ID: 110119
Molecular Formular: C12H16O2
Molecular Mass: 192.25424
Monoisotopic Mass: 192.11502975
SMILES and InChIs

SMILES:
CCCCOC(=O)Cc1ccccc1
Canonical SMILES:
CCCCOC(=O)Cc1ccccc1
InChI:
InChI=1S/C12H16O2/c1-2-3-9-14-12(13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChIKey:
LDOXTQYWWYXYSQ-UHFFFAOYSA-N

Cite this record

CBID:110119 http://www.chembase.cn/molecule-110119.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
butyl 2-phenylacetate
IUPAC Traditional name
butyl 2-phenylacetate
Synonyms
BUTYL PHENYL ACETATE
Butyl phenylacetate
Butyl 2-phenylacetate
苯乙酸丁酯
CAS Number
122-43-0
EC Number
204-543-6
MDL Number
MFCD00048774
PubChem SID
24900920
162095723
PubChem CID
31210
FEMA ID
2209
Council of Europe Number
2159
Flavis Number
9.787

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 31210 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0807872  LogD (pH = 7.4) 3.0807872 
Log P 3.0807872  Molar Refractivity 56.0083 cm3
Polarizability 22.142221 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
133-135 °C/15 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
0.99 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.49(lit.) expand Show data source
Organoleptic
honey; rose expand Show data source
RTECS
AJ2480000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-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
Regulation Compliance
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
95+% expand Show data source
Grade
Kosher expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5CH2CO2(CH2)3CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05213827 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W220906 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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