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105-66-8 molecular structure
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propyl butanoate

ChemBase ID: 150123
Molecular Formular: C7H14O2
Molecular Mass: 130.18486
Monoisotopic Mass: 130.09937969
SMILES and InChIs

SMILES:
CCCC(=O)OCCC
Canonical SMILES:
CCCOC(=O)CCC
InChI:
InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3
InChIKey:
HUAZGNHGCJGYNP-UHFFFAOYSA-N

Cite this record

CBID:150123 http://www.chembase.cn/molecule-150123.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propyl butanoate
IUPAC Traditional name
N-propylbutyrate
Synonyms
n-Propyl-n-butanoate
Propyl butyrate
正丁酸正丙酯
丁酸丙酯
CAS Number
105-66-8
EC Number
203-320-0
MDL Number
MFCD00009396
Beilstein Number
1745552
PubChem SID
162244285
24851605
24857543
24901406
24901405
PubChem CID
7770
FEMA ID
2934
Council of Europe Number
266c
266
Flavis Number
9.04

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7770 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9469832  LogD (pH = 7.4) 1.9469832 
Log P 1.9469832  Molar Refractivity 35.9133 cm3
Polarizability 14.389824 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
142-143 °C(lit.) expand Show data source
Flash Point
37 °C expand Show data source
98.6 °F expand Show data source
Density
0.873 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.4(lit.) expand Show data source
n20/D 1.400 expand Show data source
Organoleptic
apple; creamy; honey; waxy; wine-like expand Show data source
ethereal expand Show data source
RTECS
ET6200000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
3272 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
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
16-26-36 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-H315-H319-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
RID/ADR
UN 3272 3/PG 3 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥95% expand Show data source
≥98% expand Show data source
≥99.0% (GC) expand Show data source
99% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
natural expand Show data source
NI expand Show data source
purum expand Show data source
Linear Formula
CH3CH2CH2COOCH2CH2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W293415 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle
4 kg in steel drum
Sigma Aldrich - W293407 external link
Biochem/physiol Actions
Taste at 20 ppm
General description
Natural Occurrence: Apple, banana, kiwi, melon, papaya, passion fruit, rum and strawberry.
Packaging
1 sample in glass bottle
9 kg in comp drum
1, 2.5 kg in glass bottle
4 kg in steel drum
Sigma Aldrich - 291838 external link
Packaging
100 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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