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Bicyclo[3.1.0]hex-3-en-2-one,4-methyl-1-(1-methylethyl)-
CAS:
24545-81-1
MW:
150.21756
MF:
C10H14O
 
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Names and ldentifier
Msds
Other Information
Computational chemical data
Realated Product Infomation
1. Names and Identifiers
1.1 Name
Bicyclo[3.1.0]hex-3-en-2-one,4-methyl-1-(1-methylethyl)-
1.2 Synonyms
(±)-Umbellulone; 0-07-00-00159 (Beilstein Handbook Reference); 1-Isopropyl-4-methylbicyclo[3.1.0]hex-3-en-2-one; 3-Thujen-2-one; 3-Thujen-2-one(6CI,7CI,8CI); 3-Thujene-2-one; 4-Methyl-1-(1-methylethyl)-bicyclo(3.1.0)hex-3-en-2-one; 4-Methyl-1-(1-methylethyl)bicyclo[3.1.0]hex-3-en-2-one; 4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hex-3-enone; 4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hex-3-en-2-one; 4-Methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-en-2-one; ACM24545811; AKOS006279841; Bicyclo(3.1.0)hex-3-en-2-one, 4-methyl-1-(1-methylethyl)-; Bicyclo(3.1.0)hex-3-en-2-one, 4-methyl-1-(1-methylethyl)- (9CI); Bicyclo[3.1.0]hex-3-en-2-one, 4-methyl-1-(1-methylethyl)-; BRN 2042730; FCH843933; NSC 22046; NSC22046; Q7881242; Thuj-3-en-2-one; THUJEN-2-ONE; Umbellulon; Umbellulone; Umbenone;
View all
1.3 CAS No.
24545-81-1
1.4 CID
91195
1.5 Molecular Formula
C10H14O
1.6 Inchi
InChI=1S/C10H14O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8H,5H2,1-3H3
1.7 InChkey
LTTVJAQLCIHAFV-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=CC(=O)C2(C1C2)C(C)C
1.9 Isomers Smiles
CC1=CC(=O)C2(C1C2)C(C)C
2. MSDS
2.
Hazard identification
2.1
Classification of the substance or mixture
no data available
2.2
GHS label elements, including precautionary statements
Pictogram(s)
no data available
Signal word
no data available
Hazard statement(s)
no data available
Precautionary statement(s)
Prevention
no data available
Response
no data available
Storage
no data available
Disposal
no data available
2.3
Other hazards which do not result in classification
no data available
View all
3. Synthesis Route
24545-81-1
Total: 6 Synthesis Route
89-83-8
278 Suppliers
15269-17-7
3228-03-3
14 Suppliers
24545-81-1
89-83-8
278 Suppliers
15269-17-7
3228-03-3
14 Suppliers
24545-81-1
108-39-4
136 Suppliers
View all
4. Precursor and Product
precursor:
89-83-8
product:
15269-16-6
76138-70-0
3228-03-3
15269-17-7
89-83-8
108-39-4
1125-12-8
24760-21-2
491-09-8
5. Computed Properties
Molecular Weight:
150.21756g/mol
Molecular Formula:
C
10
H
14
O
Compound Is Canonicalized:
True
Exact Mass:
1.6
XLogP3-AA:
150.104465066
Monoisotopic Mass:
150.104465066
Complexity:
250
Rotatable Bond Count:
1
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
1
Topological Polar Surface Area:
17.1
Heavy Atom Count::
11
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Isotope Atom Count:
0
Covalently-Bonded Unit Count:
1
CACTVS Substructure Key Fingerprint:
AAADccBwIAAAAAAAAAAAAAAAGAAAAQAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiEAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6.Other Information
Mesh Entry Terms
(1R,5S)-4-methyl-1-propan-2-ylbicyclo(3.1.0)hex-3-en-2-one
7. Realated Product Infomation
Bicyclo[3.1.0]hex-2-ene, 2-bromo- (9CI)
cas:105231-23-0
(1R,5S)-6-Oxa-bicyclo[3.1.0]hex-2-ene
cas:183388-69-4
Bicyclo[3.1.0]hexan-2-one
cas:4160-49-0
[1S-, 2R-, 5R-](3-Aza-bicyclo[3.1.0]hex-2-yl)-methanol
cas:72448-31-8
Bicyclo[3.1.0]hex-2-ene, 6-bromo-, (1alpha,5alpha,6alpha)- (9CI)
cas:72853-29-3
(3-Aza-bicyclo[3.1.0]hex-1-ylmethyl)-methyl-carbamic acid tert-butyl ester
cas:1419101-01-1
1. Names and Identifiers
1.1 Name
1.2 Synonyms
1.3 CAS No.
1.4 Molecular Formula
1.5 Inchi
1.6 InChkey
1.7 Canonical Smiles
1.8 Isomers Smiles
2.
Msds
3.
Synthesis Route
4.
Precursor and Product
5.
Computational chemical data
6.
Other Information
7.
Realated Product Infomation
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