Basic information
- CAS
21370-71-8- Standard SMILES
O=C1CCC[C@H]2CCCC[C@H]12- InChIKey
AFEFRXAPJRCTOW-BDAKNGLRSA-N- Molecular formula
- C10H16O
- Average molar mass
- 152.23 g/mol
- Monoisotopic mass
- 152.12011513
Names & identifiers
- Preferred name
- rel-(4aR,8aS)-Octahydro-1(2H)-naphthalenone
- IUPAC
- (4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
- English name
- TRANS-1-DECALONE
- Molecular formula
- C10H16O
- Molecular weight
- 152.23
Names & synonyms
21370-71-8trans-Bicyclo(4.4.0)decan-1-oneDTXSID301030742REL-(4AR,8AS)-OCTAHYDRO-1(2H)-NAPHTHALENONERefChem:1097995DTXCID001515822244-352-5trans-1-Decalone(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one22P3A7D875starbld0016699trans-1-Decalone, 98%
Show more names
trans-Decalonetrans-Decalone-11-Decalone, trans-trans-1-Decalone 98%trans-alpha-Decalonetrans-1-Decalone,98%(4aS,8aR)-Decalin-1-one(4aα,8aα)-Decalin-1-one
SCHEMBL895510UNII-22P3A7D875EINECS 244-352-5AKOS024348816(1S,6R)bicyclo[4.4.0]decan-2-one936-18-5(4aS,8aR)-octahydronaphthalen-1(2H)-oneNS00120050
Database identifiers
- CAS
21370-71-8、936-18-5- PubChem CID
- 89486
- DTXSID
DTXSID301030742- UNII
- 22P3A7D875
- EC Number
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 162
Physicochemical properties
- Melting point
- 30 · 30-32 °C(lit.)
- Boiling point
- 73 °C1 · 73 °C1 mm Hg(lit.)
- Density
- 0.986 · 0.9860
- refractive index
- 1.4849 · 1.4849 (estimate)
- Flash point
- 196 °F · 196 °F
- InChI
- 1S/C10H16O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h8-9H,1-7H2/t8-,9+/m1/s1
- InChIKey
- AFEFRXAPJRCTOW-BDAKNGLRSA-N
- SMILES
- [H][C@]12CCCC[C@]1([H])C(=O)CCC2
- FDA UNII
- 22 P3A7D875 · 22P3A7D875
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P302+P352-P304+P340-P305+P351+P338
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Applications
Usestrans-1-Decalone is a chemical compound that has antimicrobial and antioxidant activity of essential oils isolated from Citrus aurantium.
UsesThe product has been used to study its proton resonance spectra using NMR.
Suppliers5 total
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
上海鼓臣生物技术有限公司021-34675735 19147740836 · [email protected]
Related reactions
3 records
Compound notes
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