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106-36-5 molecular structure
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106-36-5 molecular structure
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propyl propanoate

ChemBase ID: 111257
Molecular Formular: C6H12O2
Molecular Mass: 116.15828
Monoisotopic Mass: 116.08372962
SMILES and InChIs

SMILES:
 CCCOC(=O)CC
Canonical SMILES:
 CCCOC(=O)CC
InChI:
 InChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3
InChIKey:
 MCSINKKTEDDPNK-UHFFFAOYSA-N

Cite this record

CBID:111257 http://www.chembase.cn/molecule-111257.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propyl propanoate
IUPAC Traditional name
propyl propanoate
Synonyms
Propyl propionate
Propyl propanoate
Propyl propionate
n-PROPYL PROPIONATE
Propionic acid n-propyl ester
n-Propyl propionate
丙酸丙酯
丙酸正丙酯
CAS Number
106-36-5
EC Number
203-389-7
MDL Number
MFCD00009373
Beilstein Number
1699993
Merck Index
147867
PubChem SID
24901419
24901420
24847079
162096574
PubChem CID
7803
FEMA ID
2958
Wikipedia Title
Propyl_propanoate
Council of Europe Number
403
403c
Flavis Number
9.122

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich W295809 external link Add to cart W295817 external link Add to cart 112267 external link Add to cart
MP Biomedicals 05218385 external link Add to cart
Alfa Aesar B20680 external link Add to cart
Wikipedia Propyl_propanoate external link
PubChem 7803 external link
Data Source Data ID Price
Sigma Aldrich
W295809 external link Add to cart Please log in.
W295817 external link Add to cart Please log in.
112267 external link Add to cart Please log in.
MP Biomedicals
05218385 external link Add to cart Please log in.
Alfa Aesar
B20680 external link Add to cart Please log in.
Data Source Data ID
Wikipedia Propyl_propanoate external link
PubChem 7803 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 1  H Donor 0 
LogD (pH = 5.5) 1.5024146  LogD (pH = 7.4) 1.5024146 
Log P 1.5024146  Molar Refractivity 31.3123 cm3
Polarizability 12.552849 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 4  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
1 part per 200 in water expand Show data source
Melting Point
-76 °C(lit.) expand Show data source
-76°C expand Show data source
-76°C expand Show data source
Boiling Point
122°C expand Show data source
122-124 °C(lit.) expand Show data source
122–124 °C expand Show data source
122-124°C expand Show data source
Flash Point
19 °C expand Show data source
19°C(67°F) expand Show data source
66.2 °F expand Show data source
Density
0.833 g/cm3 at 20 °C expand Show data source
0.881 expand Show data source
0.881 g/ml expand Show data source
0.881 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.3930 expand Show data source
n20/D 1.393(lit.) expand Show data source
Vapor Density
4 (vs air) expand Show data source
Organoleptic
oily; fruity; wine-like expand Show data source
wine-like expand Show data source
RTECS
UF7100000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3272 expand Show data source
UN3272 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
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
10-20 expand Show data source
R:10 expand Show data source
Safety Statements
2-24 expand Show data source
24 expand Show data source
S:24 expand Show data source
TSCA Listed
是 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H332 expand Show data source
GHS Precautionary statements
P210-P241-P261-P303+P361+P353-P403+P235-P501A 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
RID/ADR
UN 3272 3/PG 2 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
≥98% expand Show data source
99% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
natural (US) expand Show data source
NI expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3CH2COOCH2CH2CH3 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Wikipedia.org - Propyl_propanoate external link
Sigma Aldrich - W295809 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
4, 9 kg in steel drum
Sigma Aldrich - W295817 external link
Packaging
1 sample in glass bottle
100 g in glass bottle
Sigma Aldrich - 112267 external link
Packaging
1 L in glass bottle
100 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

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