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106-02-5 molecular structure
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1-oxacyclohexadecan-2-one

ChemBase ID: 131313
Molecular Formular: C15H28O2
Molecular Mass: 240.38162
Monoisotopic Mass: 240.20893014
SMILES and InChIs

SMILES:
C1CCCCCCCOC(=O)CCCCCC1
Canonical SMILES:
O=C1CCCCCCCCCCCCCCO1
InChI:
InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2
InChIKey:
FKUPPRZPSYCDRS-UHFFFAOYSA-N

Cite this record

CBID:131313 http://www.chembase.cn/molecule-131313.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-oxacyclohexadecan-2-one
IUPAC Traditional name
exaltolide
Synonyms
Pentadecanolide
Cyclopentadecanolide
1-Oxa-2-cyclohexadecanone
15-Hydroxypentadecanoic acid lactone
15-Pentadecanolide
Pentadecanolide
Pentalide
ω-Pentadecalactone
Oxacyclohexadecan-2-one
15-十五酸内酯
十五碳内酯
氧杂环十六烷-2-酮
环十五内酯
环十五内酯
ω-十五内酯
CAS Number
106-02-5
EC Number
203-354-6
MDL Number
MFCD00039667
Beilstein Number
143710
Merck Index
143910
PubChem SID
24901340
162225591
24887010
24866093
PubChem CID
235414
FEMA ID
2840
Council of Europe Number
181
Flavis Number
10.004

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five false  H Acceptors
H Donor LogD (pH = 5.5) 5.039807 
LogD (pH = 7.4) 5.039807  Log P 5.039807 
Molar Refractivity 70.9191 cm3 Polarizability 28.394894 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
33-37°C expand Show data source
34-36 °C expand Show data source
34-38 °C(lit.) expand Show data source
Boiling Point
137 °C/2 mmHg(lit.) expand Show data source
137°C/2mm expand Show data source
Flash Point
>110 °C expand Show data source
>110°C(230°F) expand Show data source
>230 °F expand Show data source
Density
0.918 expand Show data source
0.918 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4700 expand Show data source
Organoleptic
berry expand Show data source
RTECS
RN9775000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter 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
≥99.0% (GC) expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
puriss. expand Show data source
Empirical Formula (Hill Notation)
C15H28O2 expand Show data source
Classification
Rare Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W284009 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum
Sigma Aldrich - 419133 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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