Home > Compound List > Compound details
100-72-1 molecular structure
click picture or here to close

(oxan-2-yl)methanol

ChemBase ID: 89941
Molecular Formular: C6H12O2
Molecular Mass: 116.15828
Monoisotopic Mass: 116.08372962
SMILES and InChIs

SMILES:
O1CCCCC1CO
Canonical SMILES:
OCC1CCCCO1
InChI:
InChI=1S/C6H12O2/c7-5-6-3-1-2-4-8-6/h6-7H,1-5H2
InChIKey:
ROTONRWJLXYJBD-UHFFFAOYSA-N

Cite this record

CBID:89941 http://www.chembase.cn/molecule-89941.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(oxan-2-yl)methanol
oxan-2-ylmethanol
IUPAC Traditional name
tetrahydropyran-2-methanol
Synonyms
Tetrahydropyran-2-methanol
2-(Hydroxymethyl)tetrahydropyran
2-(Hydroxymethyl)tetrahydropyran
2-Tetrahydropyranyl methanol
Tetrahydropyran-2-methanol
2-(Hydroxymethyl)tetrahydropyran
oxan-2-ylmethanol
Tetrahydro-2H-(pyran-2-yl)methanol
2-(Hydroxymethyl)tetrahydro-2H-pyran 98%
TETRAHYDROPYRAN-2-METHANOL
2-(羟基甲基)四氢吡喃
2-(羟基甲基)四氢吡喃
2-四氢吡喃基甲醇
四氢吡喃-2-甲醇
CAS Number
100-72-1
EC Number
202-882-4
MDL Number
MFCD00006624
Beilstein Number
102998
PubChem SID
24899968
162076796
PubChem CID
7524

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.67749  H Acceptors
H Donor LogD (pH = 5.5) 0.34458062 
LogD (pH = 7.4) 0.3445806  Log P 0.34458062 
Molar Refractivity 31.117 cm3 Polarizability 12.376324 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
<-70°C expand Show data source
58 - 60°C expand Show data source
Boiling Point
186-189°C expand Show data source
186-189°C expand Show data source
187 °C(lit.) expand Show data source
Flash Point
>76°C expand Show data source
168.8 °F expand Show data source
76 °C expand Show data source
93°C(199°F) expand Show data source
Density
1.027 expand Show data source
1.027 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4580 expand Show data source
n20/D 1.458(lit.) expand Show data source
Vapor Pressure
0.4 mmHg ( 20 °C) expand Show data source
Vapor Density
4.02 (vs air) expand Show data source
Hydrophobicity(logP)
0.267 expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
UQ0175000 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
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
36/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
94% expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C6H12O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05215813 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - T14605 external link
Packaging
5 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