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67715-80-4,MFCD00673203
Catalog No.:AA003HKM
67715-80-4 | 2-Methyl-4-propyl-1,3-oxathiane
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5g
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Technical Information
Catalog Number:
AA003HKM
Chemical Name:
2-Methyl-4-propyl-1,3-oxathiane
CAS Number:
67715-80-4
Molecular Formula:
C8H16OS
Molecular Weight:
160.2770
MDL Number:
MFCD00673203
IUPAC Name:
2-methyl-4-propyl-1,3-oxathiane
InChI:
InChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3
InChI Key:
GKGOLPMYJJXRGD-UHFFFAOYSA-N
SMILES:
CCCC1CCOC(S1)C
FEMA Number:
3578
Properties
Computed Properties
 
Complexity:
95.3  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
160.092g/mol
Formal Charge:
0
Heavy Atom Count:
10  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
160.275g/mol
Monoisotopic Mass:
160.092g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
34.5A^2
Undefined Atom Stereocenter Count:
2  
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7  

Synonyms
 
cis-2-methyl-4-propyl-1,3-oxathiane 
2-Methyl-4-propyl-1,3-oxathiane 
59324-17-3 
1,3-Oxathiane, 2-methyl-4-propyl-, (2R,4R)-rel- 
1,3-Oxathiane, 2-methyl-4-propyl-, (2R,4S)-rel- 
Tropathiane 
C8H16OS 
2-tropical oxathiane 
(E)-galbanum oxathiane 
(Z)-galbanum oxathiane 
AC1L2PWU 
DSSTox_CID_27704 
67715-80-4 
DSSTox_RID_82512 
DSSTox_GSID_47706 
KSC491C9B 
SCHEMBL238101 
CHEMBL3183970 
DTXSID9047706 
CTK3J1190 
FEMA 3578 
GKGOLPMYJJXRGD-UHFFFAOYSA-N 
Tox21_303625 
1,3-Oxathiane, 2-methyl-4-propyl- 
ANW-42046 
SBB058540 
AKOS015897607 
2-Methyl-4-propyl-cis-1,3-Oxathiane 
FCH1118874 
MCULE-3956541978 
TRA0030118 
KS-0000112P 
2-Methyl-4-propyl-trans-1,3-Oxathiane 
NCGC00256774-01 
CHEBI:87335 
AN-25235 
U226 
AB1006040 
CAS-67715-80-4 
RT-003765 
ST2417075 
2-METHYL-4-N-PROPYL-1,3-OXATHIANE 
FT-0605365 
FT-0657874 
FT-0699681 
MFCD00673203 
M2049 
ST50407316 
2-Methyl-4-propyl-(2R,4R)-rel-1,3-Oxathiane 
2-Methyl-4-propyl-(2R,4S)-rel-1,3-Oxathiane 
I09-1154 
J-640461 
J-800468 
2-METHYL-4-N-PROPYL-1,3-OXATHIANE, CIS + TRANS 
2-Methyl-4-propyl-1,3-oxathiane, mixture of cis and trans, >=98%, FG 
null 
2-Methyl-4-propyl-1,3-oxathiane, mixture of cis and trans 
Oxane 
UNII-40P17KW8WL 
DIPHENYLACETALDEHYDE 
FEMA No. 3578 
UNII-5AFX6I408R 
40P17KW8WL 
1,2,3-TRIBROMOPROPANE 
UNII-K3U570395A 
C8-H16-O-S 
EINECS 261-699-8 
cis-2-Methyl-4-propyl-1,3-oxathiane 
EINECS 261-700-1 
CID101010 
ZINC00157424 
(Z)-2-Methyl-4-propyl-1,3-oxathiane 
2-Methyl-4-propyl-1,3-oxathiane, cis- 
2-Methyl-4-propyl-1,3-oxathiane, trans- 
AI3-37115 
AI3-37117 
1,3-Oxathiane, 2-methyl-4-propyl-, cis- 
(2R,4R)-2-methyl-4-propyl-1,3-oxathiane 
59323-76-1 
(2R,4S)-2-methyl-4-propyl-1,3-oxathiane 
1,3-Oxathiane, 2-methyl-4-propyl-, trans- 
EC 261-699-8 
2-Methyl-4-propyl-1,3-oxathiane, 98% - 25G 25g 
cis - 2 - methyl - 4 - propyl - 1,3 - oxathiane 
C14-C18 and C16-C18 unsaturated alkyl carboxylic acid 
trans - 2 - methyl - 4 - propyl - 1,3 - oxathiane 
trans-2-Methyl-4-propyl-1,3-oxathiane 
Literature

Title: A new efficient enantioselective synthesis of (+)-cis-2-methyl-4-propyl-1,3-oxathiane, a valuable ingredient for the aroma of passion fruit.

Journal: Chirality 20090101

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