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112-70-9 molecular structure
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tridecan-1-ol

ChemBase ID: 104737
Molecular Formular: C13H28O
Molecular Mass: 200.36082
Monoisotopic Mass: 200.21401552
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCO
Canonical SMILES:
CCCCCCCCCCCCCO
InChI:
InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3
InChIKey:
XFRVVPUIAFSTFO-UHFFFAOYSA-N

Cite this record

CBID:104737 http://www.chembase.cn/molecule-104737.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tridecan-1-ol
IUPAC Traditional name
tridecanol
Synonyms
TRIDECYL ALCOHOL, MIX PRIM ALCOHOLS
1-TRIDECANOL
Tridecyl alcohol
1-Tridecanol
十三烷醇
1-十三醇
CAS Number
112-70-9
EC Number
203-998-8
MDL Number
MFCD00004756
Beilstein Number
1739991
PubChem SID
24900312
162091849
24889492
24889491
PubChem CID
8207

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.843943  H Acceptors
H Donor LogD (pH = 5.5) 4.80644 
LogD (pH = 7.4) 4.80644  Log P 4.80644 
Molar Refractivity 63.5439 cm3 Polarizability 25.321913 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
chloroform: soluble0.1 g/mL, clear expand Show data source
Melting Point
29-34 °C expand Show data source
29-34 °C(lit.) expand Show data source
31-34 °C expand Show data source
Boiling Point
155-156 °C/15 mmHg(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
0.822 g/mL at 25 °C(lit.) expand Show data source
Vapor Density
6.9 (vs air) expand Show data source
RTECS
YD4200000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-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
Purity
≥90% (GC) expand Show data source
≥98.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
CH3(CH2)12OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02156998 external link
Purity: 98%
Crystalline
MP Biomedicals - 05219020 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - T57630 external link
Packaging
10, 50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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