Basic information
- CAS
58001-78-8- Standard SMILES
O=C1CC[C@H]2C[C@@H]12- InChIKey
HFCMQKFXCMZZMZ-CRCLSJGQSA-N- Molecular formula
- C6H8O
- Average molar mass
- 96.13 g/mol
- Monoisotopic mass
- 96.05751487
Names & identifiers
- Preferred name
- (1R,5S)-bicyclo[3.1.0]hexan-2-one
- IUPAC
- (1R,5S)-bicyclo[3.1.0]hexan-2-one
- English name
- (1R,5S)-bicyclo[3.1.0]hexan-2-one
- Molecular formula
- C6H8O
- Molecular weight
- 96.13
Names & synonyms
(1R,5S)-bicyclo[3.1.0]hexan-2-one58001-78-8MFCD20040019Rel-(1R,5S)-bicyclo[3.1.0]hexan-2-oneBICYCLO[3.1.0]HEXAN-2-ONE, (1R,5S)-starbld0027840SCHEMBL1101567DTXSID20469453HFCMQKFXCMZZMZ-CRCLSJGQSA-N(1R,5S)-bicyclo[3,1,0]hexan-2-onePS-15594SY416694
Show more names
(1S,5R)-Bicyclo[3.1.0]hexan-4-one(1R,5S)-Bicyclo[3.1.0]hexane-2-one
(1R,55)-Bicyclo[3.1.0]hexan-2-oneCS-0055791EN300-208107
Database identifiers
- CAS
58001-78-8- PubChem CID
- 11615157
- DTXSID
DTXSID20469453- Nikkaji
- J729.704A
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 117
Physicochemical properties
- Boiling point
- 166.2 · 166.2±8.0 °C(Predicted)
- Density
- 1.144 · 1.144±0.06 g/cm3(Predicted)
- InChI
- InChI=1S/C6H8O/c7-6-2-1-4-3-5(4)6/h4-5H,1-3H2/t4-,5+/m0/s1
- InChIKey
- HFCMQKFXCMZZMZ-CRCLSJGQSA-N
- SMILES
- [C@]12([H])[C@]([H])(C1)CCC2=O
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers27 total
Hangzhou Milon Pharmatech Co.,Ltd.+86-18083715844 · [email protected]
上海炎泽化工有限公司15345144255 19975051755 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
艾琪康医药科技（上海）有限公司13661411401 · [email protected]
苏州楚凯药业有限公司0512-88812066
上海磐索医药科技有限公司021-20962833 15316628753
武汉海昕药物研究有限公司027-81525288 18086100502 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
苏州楚凯药业有限公司+86-15151706780; +86-15062531973 · [email protected]
山东艾克森生物医药有限公司0531-18865936929 18865936929 · [email protected]
苏州楚凯药业有限公司0512-88812066
淄博百极荣创医药科技有限公司0533-6092686 13371592196 · [email protected]
成都同创源医药科技有限公司028-83379370 13880556291 · [email protected]
上海志信生物医药科技有限公司18701958033 · [email protected]
艾琪康医药科技（上海）有限公司13512160998; 13512160998 · [email protected]
上海万千化工有限公司18796480002 18796480002 · [email protected]
上海索本生物科技有限公司15088289376;13917786310 · [email protected]
常州市力仁医药科技有限公司0519-85859058 13915836899 · [email protected]
上海氟帝新材料科技有限公司021-31009277 13761216778 · [email protected]
上海智乾生物科技有限公司[email protected]
河南奥创化工有限公司+86-0371-63689365 +8618638391208 · [email protected]
成都道合尔医药技术有限公司028-64259743 19983537320 · [email protected]
宝鸡缔都医药化工有限公司029-029-81148929 17792602132 · [email protected]
山东子易医药有限公司13173053288 · [email protected]
Dideu Industries Group Limited+8617392712697 · [email protected]
Related reactions
5 records
Compound notes
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