Home > Compound List > Compound details
7735-42-4 molecular structure
click picture or here to close

hexadecane-1,16-diol

ChemBase ID: 150099
Molecular Formular: C16H34O2
Molecular Mass: 258.43996
Monoisotopic Mass: 258.25588033
SMILES and InChIs

SMILES:
C(CCCCCCCCO)CCCCCCCO
Canonical SMILES:
OCCCCCCCCCCCCCCCCO
InChI:
InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2
InChIKey:
GJBXIPOYHVMPQJ-UHFFFAOYSA-N

Cite this record

CBID:150099 http://www.chembase.cn/molecule-150099.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexadecane-1,16-diol
IUPAC Traditional name
hexadecane-1,16-diol
Synonyms
Hexadecamethylene glycol
1,16-Hexadecanediol
十六亚甲基二醇
1,16-十六烷二醇
CAS Number
7735-42-4
EC Number
231-794-9
MDL Number
MFCD00002821
Beilstein Number
1811931
PubChem SID
24874268
162244261
24850640
PubChem CID
82184

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 82184 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.843943  H Acceptors
H Donor LogD (pH = 5.5) 4.7034674 
LogD (pH = 7.4) 4.7034674  Log P 4.7034674 
Molar Refractivity 79.2756 cm3 Polarizability 31.448065 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
90-94 °C expand Show data source
91-94 °C(lit.) expand Show data source
Boiling Point
197-199 °C/3 mmHg(lit.) 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
German water hazard class
3 expand Show data source
Risk Statements
38 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (GC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Impurities
≤1% water expand Show data source
Linear Formula
HO(CH2)16OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 177482 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle