3-Butylpyridine
Basic information
- CAS
539-32-2- Standard SMILES
CCCCc1cccnc1- InChIKey
QSNMFWFDOFQASV-UHFFFAOYSA-N- Molecular formula
- C9H13N
- Average molar mass
- 135.21 g/mol
- Monoisotopic mass
- 135.10479942
Overview
3-Butylpyridine is a member of pyridines.
Names & identifiers
- Preferred name
- 3-Butylpyridine
- IUPAC
- 3-butylpyridine
- English name
- 3-BUTYLPYRIDINE
- Molecular formula
- C9H13N
- Molecular weight
- 135.21
Names & synonyms
3-Butylpyridine3-n-ButylpyridinePYRIDINE, 3-BUTYL-1-(3-Pyridyl)butane3-butyl-pyridineFusarinin?Fusarin?EINECS 208-715-1UNII-7I8G7Q77YMBRN 01095407I8G7Q77YMDTXSID9060231
Show more names
Butylpyridine3-Butylpridine3-butyl-pyridin3-Butylpyridine >3-BUTYLPYRIDINE ISO 9001：2015 REACH
QSNMFWFDOFQASV-UHFFFAOYSA-5-20-06-00119 (Beilstein Handbook Reference)3nButylpyridine3ButylpyridinPyridine, 3butyl1(3Pyridyl)butaneRefChem:93305DTXCID4041527
Database identifiers
- CAS
539-32-2- PubChem CID
- 10874
- DTXSID
DTXSID9060231- ChEBI
CHEBI:173362- UNII
- 7I8G7Q77YM
- EC Number
- 208-715-1
- Nikkaji
- J45.599G
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 12.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 80.8
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Pyridines
SpringerMaterials PropertiesChemical shift
Flavoring AgentsEU Flavoring substances
Boiling Point80.00 to 81.00 °C. @ 8.00 mm Hg
Physical DescriptionColorless liquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 31.33 °C · 31.33°C (estimate)
- Boiling point
- 80 · 80-81 °C/8 mmHg (lit.)
- Density
- 0.911 g/mL · 0.911 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.493(lit.)
- FLAVIS Number
- 14.093 · 14.093 | 3-Butylpyridine
- Flash point
- 174 °F · 174 °F
- pka
- 5.56 · 5.56±0.10(Predicted)
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
Regulatory Information
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Pyridine, 3-butyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntraperitoneal LD50 (mouse) = 270 mg/kg; [RTECS] A skin and strong eye irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- US4056000
- hs_code
- 2933399990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
General Manufacturing InformationPyridine, 3-butyl-: INACTIVE
Applications
Uses3-Butylpyridine was used in preparation of series of manganese-salen (salen = N,N′-bis(salicylidene)ethylenediamine) complexes. It was also used as starting material for the synthesis of 3-butylisonicotinic acid.
General Description3-Butylpyridine is major component of volatile oil isolated from aerial parts of Pavonia odorata.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 3-Butylpyridine is a member of pyridines.
Suppliers
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Related reactions
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Compound notes
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