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629-62-9 molecular structure
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pentadecane

ChemBase ID: 3368
Molecular Formular: C15H32
Molecular Mass: 212.41458
Monoisotopic Mass: 212.25040102
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCC
InChI:
InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3
InChIKey:
YCOZIPAWZNQLMR-UHFFFAOYSA-N

Cite this record

CBID:3368 http://www.chembase.cn/molecule-3368.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentadecane
IUPAC Traditional name
pentadecane
Synonyms
Pentadecane
Pentadecane
n-Pentadecane
n-Pentadecane
n-PENTADECANE
十五烷
正十五烷
CAS Number
629-62-9
EC Number
211-098-1
MDL Number
MFCD00008990
Beilstein Number
1698194
PubChem SID
160966809
24898408
24887008
24887007
46505677
24867969
PubChem CID
12391
CHEBI ID
28897
Chemspider ID
11885
DrugBank ID
DB03715
KEGG ID
C08388
MeSH Name
pentadecane
Unique Ingredient Identifier
16H6K2S8M2
Wikipedia Title
Pentadecane

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) 7.132256  LogD (pH = 7.4) 7.132256 
Log P 7.132256  Molar Refractivity 70.8172 cm3
Polarizability 28.4516 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 12  Lipinski's Rule of Five false 
Log P 8.17  LOG S -6.77 
Solubility (Water) 3.57e-05 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
2.866 μg L-1 in water expand Show data source
Apperance
Colourless liquid expand Show data source
Melting Point
16.75 - 9.95000000000005°C (289.9 - 283.1 K) expand Show data source
8-10 °C(lit.) expand Show data source
9°C expand Show data source
9-10°C expand Show data source
Boiling Point
246.85 - 286.85°C (520 - 560 K) expand Show data source
269-270°C expand Show data source
270 °C(lit.) expand Show data source
270°C expand Show data source
Flash Point
>132.2°C expand Show data source
132 °C expand Show data source
132.00 °C expand Show data source
132°C(269°F) expand Show data source
269.6 °F expand Show data source
Density
0.769 expand Show data source
0.769 g/ml expand Show data source
0.769 g/mL at 25 °C(lit.) expand Show data source
769 mg mL-1 expand Show data source
Refractive Index
1.431 expand Show data source
1.4320 expand Show data source
n20/D 1.431 expand Show data source
n20/D 1.431(lit.) expand Show data source
Vapor Pressure
1 mm Hg at 91.6 °C expand Show data source
1 mmHg ( 91.6 °C) expand Show data source
457 mPa expand Show data source
Vapor Density
7.4 (vs air) expand Show data source
Partition Coefficient
7.13 expand Show data source
Henry Constant
21 nmol Pa-1 kg-1 expand Show data source
Odor
Oil of D. guineense fruit expand Show data source
Heat Capacity
470.48 J K-1 mol-1 expand Show data source
Std enthalpy of combustion
-10.0491–-10.0455 MJ mol-1 expand Show data source
Std enthalpy of formation
-430.2–-426.2 kJ mol-1 expand Show data source
Std molar entropy
587.52 J K-1 mol-1 expand Show data source
Transition Temperature
solidification point 8.5-10 °C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
-1 expand Show data source
RZ1800000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) 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
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
65-66 expand Show data source
R:18 expand Show data source
Safety Statements
62 expand Show data source
S:9-16-29 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
NFPA704
NFPA 704 diagram
1
1
0
expand Show data source
Explode Limits
6.5 % expand Show data source
GHS Hazard statements
H304 expand Show data source
GHS Precautionary statements
P301 + P310-P331 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Supplemental Hazard Statements
Repeated exposure may cause skin dryness or cracking. expand Show data source
Purity
≥98.0% (GC) expand Show data source
≥99% expand Show data source
≥99% (GC) expand Show data source
≥99.8% (GC) expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
analytical standard, for environmental analysis expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3(CH2)13CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05211454 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02156074 external link
Purity: 99%
1 ml = approx. 0.77 g
DrugBank - DB03715 external link
Drug information: experimental
Sigma Aldrich - P3406 external link
Packaging
25, 100, 500 g in glass bottle
Sigma Aldrich - 76510 external link
Packaging
25, 100 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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