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1117-55-1 molecular structure
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hexyl octanoate

ChemBase ID: 109318
Molecular Formular: C14H28O2
Molecular Mass: 228.37092
Monoisotopic Mass: 228.20893014
SMILES and InChIs

SMILES:
CCCCCCCC(=O)OCCCCCC
Canonical SMILES:
CCCCCCCC(=O)OCCCCCC
InChI:
InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3
InChIKey:
PBGWNXWNCSSXCO-UHFFFAOYSA-N

Cite this record

CBID:109318 http://www.chembase.cn/molecule-109318.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexyl octanoate
IUPAC Traditional name
octanoic acid, hexyl ester
Synonyms
n-HEXYL CAPRYLATE
Hexyl octanoate
辛酸己酯
CAS Number
1117-55-1
EC Number
214-247-9
MDL Number
MFCD00048920
PubChem SID
24901166
162096114
PubChem CID
14228
FEMA ID
2575
Council of Europe Number
394
Flavis Number
9.113

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14228 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.058964  LogD (pH = 7.4) 5.058964 
Log P 5.058964  Molar Refractivity 68.1203 cm3
Polarizability 27.283884 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 12  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
-30.6°C expand Show data source
Boiling Point
277.4°C expand Show data source
307 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
0.86 g/mL at 25 °C(lit.) expand Show data source
0.8603 g/ml expand Show data source
Refractive Index
n20/D 1.431(lit.) expand Show data source
Organoleptic
vegetable; green expand Show data source
RTECS
RH0763500 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
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥97% expand Show data source
Grade
Kosher expand Show data source
NI expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3(CH2)6CO2(CH2)5CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05210596 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W257508 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 9 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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