Bicyclo[3.1.0]hex-3-en-2-one,4-methyl-1-(1-methylethyl)- structure

3D Mol Similar

Bicyclo[3.1.0]hex-3-en-2-one,4-methyl-1-(1-methylethyl)-

: Iupac Name：2-methyl-5-propan-2-ylbicyclo[3.1.0]hex-2-en-4-one; CAS No.: 24545-81-1; Molecular Weight：150.21756; Modify Date.: 2022-11-25 15:55

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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 (isomer)

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 InChIkey: 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. Properties

2.1 Density: 1.057

2.1 Melting point: 146-148 °C

2.1 Boiling point: 214.1°Cat760mmHg

2.1 Refractive index: 1.53

2.1 Flash Point: 85.2°C

2.1 Precise Quality: 150.10400

2.1 PSA: 17.07000

2.1 logP: 2.17770

3. 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

4. Synthesis Route

24545-81-1Total: 6 Synthesis Route

89-83-8 278 Suppliers

15269-17-7

3228-03-3 14 Suppliers

24545-81-1

Literatures:
Baeckstroem, Peter; Jacobsson, Ulla; Koutek, Bohumir; Norin, Torbjoern Journal of Organic Chemistry, 1985 , vol. 50, # 20 p. 3728 - 3732
Yield: ~9%

89-83-8 278 Suppliers

15269-17-7

3228-03-3 14 Suppliers

24545-81-1

108-39-4 136 Suppliers

Literatures:
Journal of Organic Chemistry, , vol. 50, # 20 p. 3728 - 3732
Yield: ~6%

89-83-8 278 Suppliers

15269-17-7

3228-03-3 14 Suppliers

491-09-8 3 Suppliers

24545-81-1

Literatures:
Baeckstroem, Peter; Jacobsson, Ulla; Koutek, Bohumir; Norin, Torbjoern Journal of Organic Chemistry, 1985 , vol. 50, # 20 p. 3728 - 3732
Yield: ~5%

View all

5. Other Information

5.0 Mesh Entry Terms: (1R,5S)-4-methyl-1-propan-2-ylbicyclo(3.1.0)hex-3-en-2-one

6. Computational chemical data

Molecular Weight: 150.21756g/mol
Molecular Formula: C₁₀H₁₄O
Compound Is Canonicalized: True
XLogP3-AA: 1.6
Exact Mass: 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==

8. Realated Product Infomation

105231-23-0 Bicyclo[3.1.0]hex-2-ene, 2-bromo- (9CI)

183388-69-4 (1R,5S)-6-Oxa-bicyclo[3.1.0]hex-2-ene

4160-49-0 Bicyclo[3.1.0]hexan-2-one

72448-31-8 [1S-, 2R-, 5R-](3-Aza-bicyclo[3.1.0]hex-2-yl)-methanol

72853-29-3 Bicyclo[3.1.0]hex-2-ene, 6-bromo-, (1alpha,5alpha,6alpha)- (9CI)

1419101-01-1 (3-Aza-bicyclo[3.1.0]hex-1-ylmethyl)-methyl-carbamic acid tert-butyl ester

342614-11-3 Bicyclo[3.1.0]hexan-3-one, 2-hydroxy-4-methyl-1-(1-methylethyl)-, (1S,2R,4R,5R)- (9CI)

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