2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione
Basic information
- CAS
172611-72-2- Standard SMILES
CC(C)CC(O)=C1C(=O)CC(C)(C)CC1=O- InChIKey
RIEWTRDZPSOAHC-UHFFFAOYSA-N- Molecular formula
- C13H20O3
- Average molar mass
- 224.3 g/mol
Names & identifiers
- Preferred name
- 2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione
- IUPAC
- 2-(1-hydroxy-3-methylbutylidene)-5,5-dimethylcyclohexane-1,3-dione
- English name
- 2-(3-Methylbutyryl)-5,5-dimethyl-1,3-cyclohexandione
- Molecular formula
- C13H20O3
- Molecular weight
- 224.3
Names & synonyms
2-(1-Hydroxy-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedioneRefChem:1060647626-973-7172611-72-2ivDde-OH2-(1-hydroxy-3-methylbutylidene)-5,5-dimethylcyclohexane-1,3-dioneSCHEMBL12018164RIEWTRDZPSOAHC-UHFFFAOYSA-NXGA611722-(1-hydroxy-3-methyl-butylidene)-5,5-dimethyl-cyclohexane-1,3-dioneCS-W0222662-(1-Hydroxy-3-methylbutylidene)dimedone
Show more names
DDIVDMAB-OH, Ivdde-OH2-ISOVALERYLDIMEDONE2-(3-Methylbutyryl)-5,5-dimethyl-1,3-cyclohexandione5,5-DIMETHYL-2-(3-METHYLBUTYRYL)-1,3-CYCLOHEXANEDIONE5,5-diMethyl-2-(3-Methylbutanoyl)cyclohexane-1,3-dione1,3-Cyclohexanedione, 2-(1-hydroxy-3-methylbutylidene)-5,5-dimethyl-
H1546
Database identifiers
- CAS
172611-72-2- PubChem CID
- 4348174
- EC Number
- 626-973-7
- Nikkaji
- J2.686.791F、J938.224K
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 326
Physicochemical properties
- Boiling point
- 330.2 · 330.2±42.0 °C(Predicted)
- Density
- 1.027 g/mL · 1.027 g/mL at 20 °C(lit.)
- refractive index
- 20 · n20/D 1.498
- storage temp.
- Store at room temperature
- pka
- 4.5 · 4.50±1.00(Predicted)
- form
- clear liquid
- color
- Colorless to Light yellow to Light orange
- BRN
- 3275155 · 3275155
- Major Application
- peptide synthesis
- InChI
- InChI=1S/C13H20O3/c1-8(2)5-9(14)12-10(15)6-13(3,4)7-11(12)16/h8,14H,5-7H2,1-4H3
- InChIKey
- RIEWTRDZPSOAHC-UHFFFAOYSA-N
- SMILES
- C1(=O)CC(C)(C)CC(=O)/C/1=C(/O)\CC(C)C
- UNSPSC Code
- 12352115 · 12352115
- NACRES
- 22 · NA.22
- 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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 10
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 2914.29.5000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2-(3-Methylbutyryl)-5,5-dimethyl-1,3-cyclohexandione is a crucial compound that could be used as a pharmaceutical intermediate in pharmaceutical synthesis and scientific research.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
3 records
Compound notes
Loading…