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1053656-74-8 molecular structure
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10-(oxan-2-yloxy)dec-8-ynoic acid

ChemBase ID: 140898
Molecular Formular: C15H24O4
Molecular Mass: 268.34866
Monoisotopic Mass: 268.16745925
SMILES and InChIs

SMILES:
C1CCOC(C1)OCC#CCCCCCCC(=O)O
Canonical SMILES:
OC(=O)CCCCCCC#CCOC1CCCCO1
InChI:
InChI=1S/C15H24O4/c16-14(17)10-6-4-2-1-3-5-8-12-18-15-11-7-9-13-19-15/h15H,1-4,6-7,9-13H2,(H,16,17)
InChIKey:
DJSRWOJODMLFNR-UHFFFAOYSA-N

Cite this record

CBID:140898 http://www.chembase.cn/molecule-140898.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10-(oxan-2-yloxy)dec-8-ynoic acid
IUPAC Traditional name
10-(oxan-2-yloxy)dec-8-ynoic acid
Synonyms
10-(2-Tetrahydropyranyloxy)-8-decynoic acid
10-(2-四氢吡喃氧基)-8-癸炔酸
CAS Number
1053656-74-8
MDL Number
MFCD10567044
PubChem SID
162235136
PubChem CID
53411762

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
694452 external link Add to cart Please log in.
Data Source Data ID
PubChem 53411762 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.494632  H Acceptors
H Donor LogD (pH = 5.5) 2.3918216 
LogD (pH = 7.4) 0.62348276  Log P 3.4368 
Molar Refractivity 73.3984 cm3 Polarizability 28.448936 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.045 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.4843 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
3265 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 3 expand Show data source
Purity
85% expand Show data source
Empirical Formula (Hill Notation)
C15H24O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 694452 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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