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103-58-2 molecular structure
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3-phenylpropyl 2-methylpropanoate

ChemBase ID: 139948
Molecular Formular: C13H18O2
Molecular Mass: 206.28082
Monoisotopic Mass: 206.13067982
SMILES and InChIs

SMILES:
CC(C)C(=O)OCCCc1ccccc1
Canonical SMILES:
O=C(C(C)C)OCCCc1ccccc1
InChI:
InChI=1S/C13H18O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3
InChIKey:
VBTAKMZSMFMLGT-UHFFFAOYSA-N

Cite this record

CBID:139948 http://www.chembase.cn/molecule-139948.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-phenylpropyl 2-methylpropanoate
IUPAC Traditional name
3-phenylpropyl 2-methylpropanoate
Synonyms
Hydrocinnamyl isobutyrate
3-Phenylpropyl isobutyrate
2-甲基丙酸3-苯丙酯
异丁酸-3-苯基丙酯
CAS Number
103-58-2
EC Number
203-125-0
MDL Number
MFCD00082227
PubChem SID
162234194
24901380
PubChem CID
7662
FEMA ID
2893
Council of Europe Number
303
Flavis Number
9.428

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W289302 external link Add to cart Please log in.
Data Source Data ID
PubChem 7662 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6237733  LogD (pH = 7.4) 3.6237733 
Log P 3.6237733  Molar Refractivity 60.5828 cm3
Polarizability 23.987999 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
282 °C(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
0.979 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.486(lit.) expand Show data source
Organoleptic
balsam; fruity; sweet expand Show data source
RTECS
NQ5440000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 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
Grade
FG (meets Japan Food Sanitation Law standards) expand Show data source
Halal expand Show data source
Kosher expand Show data source
Linear Formula
(CH3)2CHCO2(CH2)3C6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W289302 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in comp drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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