Basic information
- CAS
21170-10-5- Standard SMILES
CC12CC(=O)CC1(C)CC(=O)C2- InChIKey
KGZWVKASYOPUET-UHFFFAOYSA-N- Molecular formula
- C10H14O2
- Average molar mass
- 166.22 g/mol
- Monoisotopic mass
- 166.09937969
Names & identifiers
- Preferred name
- cis-Tetrahydro-3a,6a-dimethylpentalene-2,5(1H,3H)-dione
- IUPAC
- 3a,6a-dimethyl-1,3,4,6-tetrahydropentalene-2,5-dione
- English name
- cis-1,5-Dimethylbicyclo[3.3.0]octane-3,7-dione
- Molecular formula
- C10H14O2
- Molecular weight
- 166.22
Names & synonyms
21170-10-5cis-Tetrahydro-3a,6a-dimethylpentalene-2,5(1H,3H)-dioneEINECS 244-255-8DTXSID70175411NSC 254944RefChem:126475DTXCID0097902244-255-8cis-1,5-Dimethylbicyclo[3.3.0]octane-3,7-dione3a,6a-dimethyl-1,3,4,6-tetrahydropentalene-2,5-dionecis-3a,6a-Dimethyltetrahydropentalene-2,5(1H,3H)-dione3a,6a-dimethylperhydropentalene-2,5-dione
Show more names
1β,5β-Dimethylbicyclo[3.3.0]octane-3,7-dione3aβ,6aβ-Dimethyltetrahydropentalene-2,5(1H,4H)-dione(3aβ,6aβ)-3a,6a-Dimethyloctahydropentalene-2,5-dioneCIS-1,5-DIMETHYLBICYCLO(3.3.0)OCTANE-3,7 -DIONE, 98+%
MFCD00003772SCHEMBL140163553a,6a-Dimethyltetrahydro-2,5(1H,3H)-pentalenedioneNSC634714AKOS016013571(3ar,6ar)-3a,6a-dimethyl-octahydropentalene-2,5-dionePS-3177CDS1_000149
Database identifiers
- CAS
21170-10-5- PubChem CID
- 89460
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 221
Physicochemical properties
- Melting point
- 228 · 228-230 °C(lit.)
- Boiling point
- 254.44 °C · 254.44°C (rough estimate)
- Density
- 1.006 · 1.0060 (rough estimate)
- refractive index
- 1.493 · 1.4930 (estimate)
- form
- solid
- color
- Faint yellow/faint beige
- InChI
- 1S/C10H14O2/c1-9-3-7(11)5-10(9,2)6-8(12)4-9/h3-6H2,1-2H3/t9-,10+
- InChIKey
- KGZWVKASYOPUET-AOOOYVTPSA-N
- SMILES
- C[C@]12CC(=O)C[C@@]1(C)CC(=O)C2
- CAS DataBase Reference
- 21170 · 21170-10-5(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 2914290090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesOlefination of cis-1,5-dimethylbicyclo[3.3.0]octane-3,7-dione with (carbethoxyethylidene)triphenylphospharane under controlled microwave heating has been investigated. It reacts with carbon disulfide, strong base and an alkylating agent in dipolar aprotic solvents to yield racemic mixtures of 2-dialkylthio-methylene compounds.
General DescriptionOlefination of cis-1,5-dimethylbicyclo[3.3.0]octane-3,7-dione with (carbethoxyethylidene)triphenylphospharane under controlled microwave heating has been investigated. It reacts with carbon disulfide, strong base and an alkylating agent in dipolar aprotic solvents to yield racemic mixtures of 2-dialkylthio-methylene compounds.
Suppliers32 total
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
石家庄衍晟生物科技有限公司18332018567; 18332018567 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
南京斯贝源医药科技有限公司+86-25-68710855, +86-25-68710897 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
赛默飞世尔科技（中国）有限公司
Related reactions
0 records
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Compound notes
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