Basic information
- CAS
82832-73-3- Standard SMILES
CCCC1CCC(C2CCC(=O)CC2)CC1- InChIKey
AKCZQKBKWXBJOF-UHFFFAOYSA-N- Molecular formula
- C15H26O
- Average molar mass
- 222.37 g/mol
- Monoisotopic mass
- 222.19836545
Overview
See also: 4'-trans-Propyl-(1,1'-bicyclohexyl)-4-on (annotation moved to).
Names & identifiers
- Preferred name
- [1,1'-Bicyclohexyl]-4-one,4'-propyl-,
- IUPAC
- 4-(4-propylcyclohexyl)cyclohexan-1-one
- English name
- 4-Propyldicyclohexylanone
- Molecular formula
- C15H26O
- Molecular weight
- 222.37
Names & synonyms
(1,1'-Bicyclohexyl)-4-one,4'-propyl-,EC 617-391-4[1,1'-Bicyclohexyl]-4-one,4'-propyl-,RefChem:391019617-391-482832-73-34-(trans-4-Propylcyclohexyl)cyclohexanone4-(4-propylcyclohexyl)cyclohexanone87625-09-04-(4-propylcyclohexyl)cyclohexan-1-one4-PropyldicyclohexylanoneTRANS-4'-PROPYLBI(CYCLOHEXAN)-4-ONE
Show more names
3HHK4-Propylbicyclohexyl-4-one4'-propylbi(cyclohexan)-4-onePropylcyclohexylcyclohexanoneTrans-4-propyldicyclohexylanone4-Propyldicyclohexylanone(3PCK)4-chloro-4'-propylbi(cyclohexane)4-Propylbi(cyclohexylidene)ketone
MFCD040387974'-Propyl-[1,1'-bi(cyclohexan)]-4-onetrans-4-(4-n-propylcyclohexyl)cyclohexanonetrans-4'-Propyl[1,1'-bicyclohexyl]-4-one(1's,4'r)-4'-propyl-[1,1'-bi(cyclohexan)]-4-one4-(trans-4'-n-Propylcyclohexyl)-cyclohexanone4-(trans-4'-propylcyclohexyl)cyclohexanone4'-propylbicyclohexyl-4-one
Database identifiers
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 216
Physicochemical properties
- Melting point
- 27 °C · 27 °C
- Boiling point
- 313.7 · 313.7±10.0 °C(Predicted)
- Density
- 0.937 · 0.937±0.06 g/cm3(Predicted)
- vapor pressure
- 0.026 Pa · 0.026Pa at 25℃
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- Solid
- color
- White to Almost white
- InChI
- InChI=1S/C15H26O/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(16)11-9-14/h12-14H,2-11H2,1H3/t12-,13-
- InChIKey
- AKCZQKBKWXBJOF-JOCQHMNTSA-N
- SMILES
- C1([C@@H]2CC[C@@H](CCC)CC2)CCC(=O)CC1
- LogP
- 6 at · 6 at 25℃ and pH6
- CAS DataBase Reference
- 82832 · 82832-73-3(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory InformationStatus: Active Update: 17-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30193
Hazard Classes and CategoriesAquatic Chronic 1 (100%)
Safety data
- hs_code
- 2914.29.5000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesUsed as pharmaceutical intermediate.
UsesIntermediates of Liquid Crystals
Suppliers100 total
北京华美互利生物化工010-56205725 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
石家庄华锐科技有限公司0311-85106800 · [email protected]
上海弘顺生物科技有限公司15901914505 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
烟台德润液晶材料有限公司0535-0535-6300169 15253505805
Syntechem Co.,Ltd[email protected]
西安彩晶光电科技股份有限公司029-88294447 029-88292246 029-88296135 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
Related reactions
18 records
Compound notes
Loading…