CAS 503-60-6 1-Chloro-3-methyl-2-butene (HCID 10429)

Names & identifiers

Preferred name: 1-Chloro-3-methyl-2-butene
IUPAC: 1-chloro-3-methylbut-2-ene
English name: 1-Chloro-3-methyl-2-butene
Molecular formula: C5H9Cl
Molecular weight: 104.58

Names & synonyms

1-CHLORO-3-METHYL-2-BUTENE503-60-61-Chloro-3-methylbut-2-enePrenyl chloride2-Butene, 1-chloro-3-methyl-3,3-Dimethylallyl chloride3-Methyl-2-butenyl chloride3-Methylcrotyl chloride1-chloro-3-methyl-but-2-eneKMT7V9LLBRUNII-KMT7V9LLBRHSDB 6129

Show more names

Isopentenyl chloride-2-buteneIsoprenylchloridechloroisopentylene1-Chloro-3-methyl-2-3-methylcrotylchloride

gamma,gamma-Dimethylallyl chlorideIsoprenyl chlorideEINECS 207-972-74-Chloro-2-methyl-2-buteneMFCD00000982.gamma.,.gamma.-Dimethylallyl chloride1-Chloro-3-methyl-2-butene (>85%)prenylchloride

Database identifiers

CAS: 503-60-6
PubChem CID: 10429
DTXSID: DTXSID7060120
UNII: KMT7V9LLBR
EC Number: 207-972-7
Nikkaji: J29.181A

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 1
Heavy atoms: 6
Formal charge: 0
Complexity: 51

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Halogenated Aliphatics, Unsaturated

SpringerMaterials PropertiesDensity

Density0.9273 @ 20 °C/4 °C

SolubilityINSOL IN WATER; SOL IN ALCOHOL, ETHER, ACETONE; VERY SOL IN CHLOROFORM

Boiling Point109 °C @ 760 MM HG

Refractive IndexINDEX OF REFRACTION: 1.4485 @ 20 °C/D

Physicochemical properties

Boiling point: 58 · 58-59 °C/120 mmHg (lit.)
Density: 0.928 g/mL · 0.928 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.4488(lit.)
RTECS: 4298500 · EM4298500
Flash point: 56 °F · 56 °F
storage temp.: 2 · 2-8°C
solubility: soluble in Chloroform, Ethyl Acetate
form: clear liquid
color: Colorless to Light yellow
Water Solubility: Miscible with chloroform, acetone, diethyl ether and alcohol. Immiscible with water.
InChI: InChI=1S/C5H9Cl/c1-5(2)3-4-6/h3H,4H2,1-2H3
InChIKey: JKXQKGNGJVZKFA-UHFFFAOYSA-N
SMILES: C(Cl)/C=C(/C)\C
CAS DataBase Reference: 503 · 503-60-6(CAS DataBase Reference)
FDA UNII: 7 V9LLBR · KMT7V9LLBR
NIST Chemistry Reference: 2 · 2-Butene, 1-chloro-3-methyl-(503-60-6)
EPA Substance Registry System: 2 · 2-Butene, 1-chloro-3-methyl- (503-60-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Danger
Hazard statements: 225 · H225-H315-H319-H335
Precautionary statements: 210 · P210-P233-P240-P241-P303+P361+P353-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: F,Xi
Risk Statements: 11 · 11-36/37/38
Safety Statements: 16 · 16-26-27-36/37/39
RIDADR: 1993 · UN 1993 3/PG 2
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29032990 · 29032990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 Flam · Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
Hazardous Substances Data: 503 · 503-60-6(Hazardous Substances Data)
REACH Registrations: Active
Limited Quantities: 1 L · 1.0 L (0.3 gallon) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H225 (98.3%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 60 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: 2-Butene, 1-chloro-3-methyl-

Status: Active Update: 18-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20883

Hazards SummaryA skin and severe eye irritant; [MSDSonline]

Hazard Classes and CategoriesFlam. Liq. 2 (98.3%)

Toxicology

Toxicity DataLC50 (rat) = 3,580 mg/m3

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 2
hs_code: 29032990
risk_code: 11-36/37/38
Signal word: Danger
Symbol(GHS): GHS02,GHS07
hazard_code: F,Xi
safety_code: 16-26-27-36/37/39
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H225-H315-H319-H335
Limited Quantities: 1.0 L (0.3 gallon) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P210-P233-P240-P241-P303+P361+P353-P305+P351+P338
Hazardous Substances Data: 503-60-6(Hazardous Substances Data)

Chemistry & industry

Uses & manufacturing

General Manufacturing Information · 6 items

2-Butene, 1-chloro-3-methyl-: ACTIVE

THE PREPN & USE OF 5-OXA-2-METHYL-7-PHENYL-2-HEPTENE IN PERFUME COMPOSITIONS IS DESCRIBED.

THE INSECT ATTRACTANT CONTAINS ADDUCTS OF ISOPRENE & HYDROCHLORIC ACID, WHICH ARE EFFECTIVE TO BEE & HORSEFLY. 100 ML ISOPRENE IS TREATED WITH 0.55 MOLE EQUIV OF HYDROCHLORIC ACID @ 0 °C TO GIVE THE ADDUCT, WHICH IS A MIXT CONTAINING 63% 3-CHLORO-3-METHYL-1-BUTENE, 32% 1-CHLORO-3-METHYL-2-BUTENE, & OTHER MINOR COMPONENTS.

SUBSTITUTED CYCLOHEXANE OR CYCLOHEXENE ALC OR KETONES ARE PREPD & USED AS ODOR-MODIFYING INGREDIENTS IN PERFUMES.

TERPENE ALCOHOLS ARE ANTIFOULING AGENTS.

TERPENE CARBONYLS AS BACTERICIDES AND FUNGICIDES

Applications

Uses1-Chloro-3-methyl-2-butene is used in the synthesis of geraniol. It is also used as an alkylating agent and as a reagent in hyperforin. Further, it is used as an antibiotic to inhibit growth of tumor cells.

General DescriptionKinetics of gas-phase reactions of ozone with 1-chloro-3-methyl-2-butene was studied. Reaction of 1-chloro-3-methyl-2-butene with potassium iodide in acetone and sodium ethoxide in ethanol was studied.

Upstream & downstream products

Upstream raw materials

Downstream products

Coumarin 314T methyl(±)cis，trans-2，2-dimethyl-3-(2-methyl-1-propenyl cyclopropane carboxylate)10-(2-Benzothiazolyl)-2,3,6,7-tetrahydro-1,1,7,7-tetramethyl-1H,5H,11H-(1)benzopyropyrano(6,7-8-I,j)quinolizin-11-one 9-Formyl-8-hydroxy-1,1,7,7-tetramethyljulolidine 2-Methyloctane Ethyl geranate 2,2-dimethylbut-3-enoic acid 8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one 3,6-Heptadien-2-ol, 2,5,5-trimethyl-

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

陕西缔都新材料有限公司81124267 17392282731 · [email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

T&W GROUP021-61551611 13296011611 · [email protected]

Related reactions

112 records

New reaction record

HRID 41375As reactantuspto-grants-2013_09

HRID 89747As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 106455As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 140286As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 154203As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 166807As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 170333As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 173983As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

Compound notes

Loading…

Basic information