Home > Compound List > Compound details
67715-80-4 molecular structure
click picture or here to close

2-methyl-4-propyl-1,3-oxathiane

ChemBase ID: 152988
Molecular Formular: C8H16OS
Molecular Mass: 160.27704
Monoisotopic Mass: 160.09218613
SMILES and InChIs

SMILES:
CCCC1CCOC(S1)C
Canonical SMILES:
CCCC1CCOC(S1)C
InChI:
InChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3
InChIKey:
GKGOLPMYJJXRGD-UHFFFAOYSA-N

Cite this record

CBID:152988 http://www.chembase.cn/molecule-152988.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-4-propyl-1,3-oxathiane
IUPAC Traditional name
2-methyl-4-propyl-1,3-oxathiane
Synonyms
2-Methyl-4-propyl-1,3-oxathiane
2-Methyl-4-propyl-1,3-oxathiane, mixture of cis and trans
2-Methyl-4-n-propyl-1,3-oxathiane, cis + trans
2-甲基-4-丙基-1,3-氧硫杂环己烷
2-甲基-4-正丙基-1,3-氧硫杂环己烷,顺式+反式
CAS Number
67715-80-4
MDL Number
MFCD00673203
PubChem SID
24901790
162247129
PubChem CID
101010
FEMA ID
3578
Council of Europe Number
11540
Flavis Number
16.03

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 101010 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.192744  LogD (pH = 7.4) 2.192744 
Log P 2.192744  Molar Refractivity 46.3666 cm3
Polarizability 18.49986 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
218-220 °C(lit.) expand Show data source
218-220°C expand Show data source
Flash Point
122 °F expand Show data source
50 °C expand Show data source
Density
0.975 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.4800(lit.) expand Show data source
Organoleptic
tropical; green expand Show data source
UN Number
1993 expand Show data source
UN1993 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
95+% expand Show data source
99% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
Empirical Formula (Hill Notation)
C8H16OS expand Show data source

DETAILS

DETAILS

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