Basic information
- CAS
589-63-9- Standard SMILES
CCCCC(=O)CCC- InChIKey
YWXLSHOWXZUMSR-UHFFFAOYSA-N- Molecular formula
- C8H16O
- Average molar mass
- 128.21 g/mol
- Monoisotopic mass
- 128.12011513
Names & identifiers
- Preferred name
- Octan-4-one
- IUPAC
- octan-4-one
- English name
- 4-OCTANONE
- Molecular formula
- C8H16O
- Molecular weight
- 128.21
Names & synonyms
4-OCTANONEOctan-4-oneEINECS 209-655-9DTXSID40207637NSC 43245Octan4onenButylnpropylketonenButylnpropyl ketoneRefChem:855920DTXCID90130128209-655-9589-63-9
Show more names
4-Octanone>4-OCTANONE 98%4-OCTANONE 98+%butylpropylketoneN-BUTYL N-PROPYL KETONE
Butyl propyl ketonePropyl n-butyl ketoneMFCD00027241NSC-432454-Oxooctanepropyl butyl ketonen-C4H9COCH2CH2CH3SCHEMBL109288
Database identifiers
- CAS
589-63-9- PubChem CID
- 11516
- DTXSID
DTXSID40207637- UNII
- 7Z7C645TEB
- EC Number
- 209-655-9
- Nikkaji
- J100.629K
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 76.6
Experimental & physicochemical properties
SolventsSolvents -> Ketones (<C12)
SpringerMaterials PropertiesBoiling point
Physical DescriptionLiquid; [Aldrich MSDS]
Physicochemical properties
- Melting point
- -32.24 °C · -32.24°C (estimate)
- Boiling point
- 166 °C · 166°C
- Density
- 0 · 0,82 g/cm3
- refractive index
- 1.412 · 1.4120-1.4150
- storage temp.
- 2 · 2-8°C
- form
- clear liquid
- color
- Colorless to Light yellow
- Henry's Law Constant
- 3.6 · 3.6×10-2 mol/(m3Pa) at 25℃, Hilal et al. (2008)
- LogP
- 2.506 · 2.506 (est)
- CAS DataBase Reference
- 589 · 589-63-9
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 7% (3 of 43) of reports.
Warning
H226 (93%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazards SummarySee 3-Octanone.
Hazard Classes and CategoriesFlam. Liq. 3 (93%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- ridadr
- 1224
- hs_code
- 2914.19.0000
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 16
- hazard_class
- 3
- packing_group
- III
- Hazard statements
- H226
- Precautionary statements
- P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers26 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海鑫圭生物科技有限公司15121041756 · [email protected]
Related reactions
3 records
Compound notes
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