Basic information
- CAS
616-13-7- Standard SMILES
CCC(C)CCl- InChIKey
IWAKWOFEHSYKSI-UHFFFAOYSA-N- Molecular formula
- C5H11Cl
- Average molar mass
- 106.59 g/mol
- Monoisotopic mass
- 106.05492803
Names & identifiers
- Preferred name
- 1-Chloro-2-methylbutane
- IUPAC
- 1-chloro-2-methylbutane
- English name
- 1-Chloro-2-methylbutane
- Molecular formula
- C5H11Cl
- Molecular weight
- 106.59
Names & synonyms
1-Chloro-2-methylbutaneButane, 1-chloro-2-methyl-EINECS 210-466-9DTXSID10883245Butane, 1-chloro-2-methyl-, (S)-RefChem:75362DTXCID80969106210-466-9IWAKWOFEHSYKSI-UHFFFAOYSA-NIWAKWOFEHSYKSI-YFKPBYRVSA-N616-13-7MFCD00039366
Show more names
2-methylbutylchloride1-chloro-2-methyl-butanbutane,1-chloro-2-methyl-1-Chloro-2-methylbutane >PRIM-N-ACTIVE AMYL CHLORIDE1-chloro-(2RS)-methylbutaneButane,1-chloro-2-methyl(DL)Butane,1-chloro-2-methyl-,(±)-
1-Chloro-2-Methyl-Butane2-methylbutyl chlorideSCHEMBL78985SCHEMBL1130496SCHEMBL2515843SCHEMBL4944379SCHEMBL9776530SCHEMBL11214581
Database identifiers
- CAS
616-13-7- PubChem CID
- 12015
- DTXSID
DTXSID10883245- EC Number
- 210-466-9
- Nikkaji
- J95.697J
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 2
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 27.1
Physicochemical properties
- Melting point
- -104 °C · -104°C
- Boiling point
- 100 °C/750 · 100 °C/750 mmHg (lit.)
- Density
- 0.886 g/mL · 0.886 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.412(lit.)
- Flash point
- 32 °F · 32 °F
- form
- clear liquid
- color
- Colorless to Light yellow to Light orange
- InChI
- 1S/C5H11Cl/c1-3-5(2)4-6/h5H,3-4H2,1-2H3
- InChIKey
- IWAKWOFEHSYKSI-UHFFFAOYSA-N
- SMILES
- CCC(C)CCl
- CAS DataBase Reference
- 616 · 616-13-7(CAS DataBase Reference)
- NIST Chemistry Reference
- 1 · 1-Chloro-2-methyl butane(616-13-7)
- EPA Substance Registry System
- 1 · Butane, 1-chloro-2-methyl- (616-13-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
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
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger 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 41 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1107 3/PG 2
- hs_code
- 2903.19.6050
- risk_code
- 11
- Signal word
- Danger
- Symbol(GHS)
- GHS02
- hazard_code
- F
- safety_code
- 16-33
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H225
- Hazard Classifications
- Flam. Liq. 2
- Precautionary statements
- P210
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButane, 1-chloro-2-methyl-: INACTIVE
Applications
Uses1-Chloro-2-methylbutane, is a pesticide that is found in baked potatoes when tested through gas chromatography.
General Description1-Chloro-2-methylbutane is a halogenated organic building block. It can be synthesized by employing 2-methylbutanol as starting reagent. Grignard reagent derived from (+)-1-chloro-2-methylbutane may be employed for the preparation of partially optically active (-)-alkylphenylcarbinols and partially optically active secondary carbinols. Infrared and Raman spectra of its optically active form (+)(S)-1-chloro-2-methylbutane in various phases (liquid, glass and crystal) have been evaluated.
Upstream & downstream products
Upstream raw materials
Suppliers40 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海麦克林生化科技股份有限公司
Related reactions
3 records
Compound notes
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