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540-07-8 molecular structure
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pentyl hexanoate

ChemBase ID: 109945
Molecular Formular: C11H22O2
Molecular Mass: 186.29118
Monoisotopic Mass: 186.16197994
SMILES and InChIs

SMILES:
CCCCCOC(=O)CCCCC
Canonical SMILES:
CCCCCOC(=O)CCCCC
InChI:
InChI=1S/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3
InChIKey:
WRFZKAGPPQGDDQ-UHFFFAOYSA-N

Cite this record

CBID:109945 http://www.chembase.cn/molecule-109945.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentyl hexanoate
IUPAC Traditional name
hexanoic acid, pentyl ester
Synonyms
AMYL CAPROATE
Amyl caproate
Hexanoic acid pentyl ester
NSC 46119
NSC 53794
Pentyl caproate
n-Pentyl hexanoate
Amyl hexanoate
己酸正戊酯
己酸戊酯
CAS Number
540-07-8
EC Number
208-732-4
MDL Number
MFCD00027281
PubChem SID
24900839
162096331
PubChem CID
10886
FEMA ID
2074
Council of Europe Number
315
Flavis Number
9.065

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10886 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7252579  LogD (pH = 7.4) 3.7252579 
Log P 3.7252579  Molar Refractivity 54.3173 cm3
Polarizability 21.753212 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)
Melting Point
-47°C expand Show data source
Boiling Point
226 °C(lit.) expand Show data source
226°C expand Show data source
Flash Point
195.8 °F expand Show data source
91 °C expand Show data source
Density
0.858 g/mL at 25 °C(lit.) expand Show data source
0.8612 g/ml expand Show data source
Refractive Index
n20/D 1.42(lit.) expand Show data source
Organoleptic
pineapple expand Show data source
RTECS
MO8421700 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
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) 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 expand Show data source
Halal expand Show data source
NI expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3(CH2)4CO2(CH2)4CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05213123 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W207403 external link
Packaging
1 kg in aluminum bottle
1 sample in glass bottle
100 g in aluminum bottle
9, 20 kg in comp drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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