3,5-Dimethyloctane
Basic information
- CAS
15869-93-9- Standard SMILES
CCCC(C)CC(C)CC- InChIKey
VRHRGVJOUHJULC-UHFFFAOYSA-N- Molecular formula
- C10.H22
- Average molar mass
- 142.28 g/mol
- Monoisotopic mass
- 142.1721507
Overview
3,5-dimethyloctane is an alkane that is octane substituted by methyl groups at positions 3 and 5. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of an octane.
Names & identifiers
- Preferred name
- 3,5-Dimethyloctane
- IUPAC
- 3,5-dimethyloctane
- English name
- 3,5-Dimethyloctane
- Molecular formula
- C10H22
- Molecular weight
- 142.28
Names & synonyms
3,5-Dimethyloctane15869-93-9CHEBI:84237DTXSID9087124635Dimethyl octaneRefChem:91609DTXCID70818917InChI=1/C10H22/c1-5-7-10(4)8-9(3)6-2/h9-10H,5-8H2,1-4HVRHRGVJOUHJULC-UHFFFAOYSA-NOctane, 3,5-dimethyl-MFCD000487393,5-dimethyl-octane
Show more names
Dimethyloctane, 3,5-OCTANE,3,5-DIMETHYL-3,5-Dimethyloctane >3,5-DIMETHYLOCTANE 98+%3,5-Dimethyloctane, ≥ 98.0%3,5-Dimethyloctane in isooctane
3.5-Dimethyl octaneSCHEMBL102593SCHEMBL102880SCHEMBL599054SCHEMBL2761644SCHEMBL3775801SCHEMBL3886058SCHEMBL5985908
Database identifiers
- CAS
15869-93-9- PubChem CID
- 139989
- DTXSID
DTXSID90871246- ChEBI
CHEBI:84237- EC Number
- 679-705-6
- Nikkaji
- J121.065C
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 66.4
Experimental & physicochemical properties
SolventsSolvents -> Aliphatics, Saturated (<C12)
SpringerMaterials PropertiesBoiling point
Physical DescriptionLiquid with an acird pungent odor; [Chem Service MSDS]
Physicochemical properties
- Melting point
- -53.99 °C · -53.99°C
- Boiling point
- 160 °C · 160°C
- Density
- 0 · 0,74 g/cm3
- refractive index
- 1.412 · 1.4120-1.4130
- Flash point
- 38 °C · 38°C
- form
- clear liquid
- color
- Colorless to Almost colorless
- Water Solubility
- 93.15 ug/L · 93.15ug/L(temperature not stated)
- Henry's Law Constant
- 1.1 · 1.1×10-6 mol/(m3Pa) at 25℃, Yaws (2003)
- EPA Substance Registry System
- 3 · Octane, 3,5-dimethyl- (15869-93-9)
- Symbol(GHS)
- 2 · GHS02,GHS08
- Signal word
- Danger
- Hazard statements
- 226 · H226-H304
- Precautionary statements
- 210 · P210-P233-P240-P241+P242+P243-P280-P301+P310+P331-P303+P361+P353-P370+P378-P403+P235-P405-P501
- Risk Statements
- 10 · 10
- Safety Statements
- 16 · 16
- RIDADR
- 1993 · 1993
- HS Code
- 2901.29 · 2901.29.5000
- HazardClass
- 3 · 3
- PackingGroup
- III
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
H226 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety & protection
Protective Action Criteria (PAC)
38 [mg/m3]
420 [mg/m3]
2500 [mg/m3]
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- ridadr
- 1993
- hs_code
- 2901.29.5000
- risk_code
- 10
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS08
- safety_code
- 16
- hazard_class
- 3
- packing_group
- III
- Hazard statements
- H226-H304
- Precautionary statements
- P210-P233-P240-P241+P242+P243-P280-P301+P310+P331-P303+P361+P353-P370+P378-P403+P235-P405-P501
Chemistry & industry
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: An alkane that is octane substituted by methyl groups at positions 3 and 5. Metabolite observed in cancer metabolism.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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