3-Butoxycyclohex-2-en-1-one
Basic information
- CAS
16493-04-2- Standard SMILES
CCCCOC1=CC(=O)CCC1- InChIKey
HQFGJBVERCJECK-UHFFFAOYSA-N- Molecular formula
- C10H16O2
- Average molar mass
- 168.23 g/mol
- Monoisotopic mass
- 168.11502975
Names & identifiers
- Preferred name
- 3-Butoxycyclohex-2-en-1-one
- IUPAC
- 3-butoxycyclohex-2-en-1-one
- English name
- 3-Butoxycyclohex-2-en-1-one
- Molecular formula
- C10H16O2
- Molecular weight
- 168.23
Names & synonyms
3-Butoxycyclohex-2-en-1-one16493-04-23-Butoxy-2-cyclohexen-1-one2-Cyclohexen-1-one, 3-butoxy-EINECS 240-557-9AI3-08102DTXSID40167823RefChem:499488DTXCID2090314240-557-93-Butoxycyclohex-2-enoneMFCD00190682
Show more names
BUCH3-Butoxycyclohexen-1-one3-Butoxycyclohex-2-en-1-on3-BUTOXY CYCLOHEXENE-1-ONE1-Butoxy-3-oxocyclohex-2-ene3-Butoxycyclohex-2-ene-1-one
2-Cyclohexen-1-one,3-butoxy-3-Butanoxycyclohex-2-en-1-oneSCHEMBL10248266HQFGJBVERCJECK-UHFFFAOYSA-N9TB43467WXAKOS022181850AS-9186FB35980
Database identifiers
- CAS
16493-04-2- PubChem CID
- 85454
- DTXSID
DTXSID40167823- UNII
- 9TB43467WX
- EC Number
- 240-557-9
- Nikkaji
- J318.217G
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 182
Physicochemical properties
- Boiling point
- 280.6 · 280.6±29.0 °C(Predicted)
- Density
- 0.97 · 0.97±0.1 g/cm3(Predicted)
- vapor pressure
- 4.69 Pa · 4.69Pa at 25℃
- form
- liquid
- color
- Pale yellow
- Water Solubility
- 3.204 g/L · 3.204g/L
- InChI
- InChI=1S/C10H16O2/c1-2-3-7-12-10-6-4-5-9(11)8-10/h8H,2-7H2,1H3
- InChIKey
- HQFGJBVERCJECK-UHFFFAOYSA-N
- SMILES
- C1(=O)CCCC(OCCCC)=C1
- LogP
- 1.96 · 1.96
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 302 · P302+P352-P305+P351+P338-P362+P364
- Hazard Codes
- Xi
- Hazard Note
- Irritant
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
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 3-butoxycyclohex-2-en-1-one (EC: 240-557-9)
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- hs_code
- 2914290090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P302+P352-P305+P351+P338-P362+P364
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
0 records
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Compound notes
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