4,4-Dimethyl-7-ethynyl-1-tetralone

HCID 10750476CAS 166978-48-9
Substructure searchFind similar structures

Basic information

Standard SMILES
C#Cc1ccc2c(c1)C(=O)CCC2(C)C
InChIKey
FSENXSHCDBCKEZ-UHFFFAOYSA-N
Molecular formula
C14H14O
Average molar mass
198.26 g/mol
Monoisotopic mass
198.10446507

Names & identifiers

Preferred name
4,4-Dimethyl-7-ethynyl-1-tetralone
IUPAC
7-ethynyl-4,4-dimethyl-2,3-dihydronaphthalen-1-one
English name
4,4-Dimethyl-7-ethynyl-1-tetralone
Molecular formula
C14H14O
Molecular weight
198.26

Names & synonyms

166978-48-94,4-DIMETHYL-7-ETHYNYL-1-TETRALONE7-Ethynyl-4,4-dimethyl-3,4-dihydronaphthalen-1(2H)-one7-ethynyl-4,4-dimethyl-2,3-dihydronaphthalen-1-one1(2H)-Naphthalenone, 7-ethynyl-3,4-dihydro-4,4-dimethyl-7-ethynyl-4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one7-Ethynyl-3,4-dihydro-4,4-dimethyl-1(2H)-naphthalenone;starbld0000744SCHEMBL6237663DTXSID50444339FSENXSHCDBCKEZ-UHFFFAOYSA-NMFCD16293825
Show more names
7-Ethynyl-3,4-dihydro-4,4-diMethyl-1(2H)-naphthalenone7-ethynyl-3,4-dihydro-4,4-diMethylnaphthalen-1-(2H)-one
AKOS0252946817-ethynyl-4,4-dimethyl-tetralin-1-oneAS-70152CS-0093969D723737-ethynyl-3,4-dihydro-4,4 -dimethylnaphthalen-1(2H)-one7-Ethynyl-3,4-dihydro-4,4-dimethyl-naphthalen-1(2H)-one7-ethynyl-3,4-dihydro-4,4-dimethylnaphthalen-1(2H)-one

Database identifiers

CAS
166978-48-9
PubChem CID
10750476
DTXSID
DTXSID50444339

Properties

Computed structural properties

XLogP
3.1
Topological polar surface area
17.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
1
Heavy atoms
15

Physicochemical properties

Boiling point
316.7 · 316.7±41.0 °C(Predicted)
Density
1.07 · 1.07±0.1 g/cm3(Predicted)
storage temp.
Store at room temperature
solubility
Chloroform, Dichloromethane, Ethyl Acetate
form
Solid
color
Off-White

Safety & regulation

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H315-H319-H335
Precautionary statements
P280-P305+P351+P338

Chemistry & industry

Applications

UsesIntermediate in the production of high affinity retinoic acid receptor (RAR) antagonists.

Upstream & downstream products

Suppliers13 total

北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]

Related reactions

42 records
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Linked notes

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