Basic information
- CAS
108-12-3- Standard SMILES
CC(C)CC(=O)Cl- InChIKey
ISULZYQDGYXDFW-UHFFFAOYSA-N- Molecular formula
- C5H9ClO
- Average molar mass
- 120.58 g/mol
- Monoisotopic mass
- 120.03419259
Names & identifiers
- Preferred name
- Isovaleryl chloride
- IUPAC
- 3-methylbutanoyl chloride
- English name
- Isovaleryl chloride
- Molecular formula
- C5H9ClO
- Molecular weight
- 120.58
Names & synonyms
Isovaleryl chloride3-Methylbutanoyl chlorideButanoyl chloride, 3-methyl-Isopentanoyl chlorideIsovaleroyl chloride3-Methylbutyryl chlorideIsovaleric acid chlorideIsovaleric chlorideUNII-J2ML32M57VJ2ML32M57VEINECS 203-552-2DTXSID7059359
Show more names
eryLAKOS BBS-00003911Isovelrly ChlorideIosvaleryl Chloride
ISOVALERYL CHLORIDE [MI]ISULZYQDGYXDFW-UHFFFAOYSA-EC 203-552-2RefChem:150104DTXCID2033100203-552-2InChI=1/C5H9ClO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3ISULZYQDGYXDFW-UHFFFAOYSA-N
Database identifiers
- CAS
108-12-3- PubChem CID
- 66054
- DTXSID
DTXSID7059359- UNII
- J2ML32M57V
- EC Number
- 203-552-2
- Nikkaji
- J134.568K
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 68.5
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Boiling point
- 115 · 115-117 °C (lit.)
- Density
- 0.989 g/mL · 0.989 g/mL at 25 °C (lit.)
- vapor pressure
- 20.3 hPa · 20.3hPa at 20℃
- refractive index
- 20 · n20/D 1.416(lit.)
- Flash point
- 66 °F · 66 °F
- storage temp.
- Flammables area
- solubility
- Chloroform (Soluble), Methanol (Slightly)
- form
- Liquid
- color
- Clear colorless to slightly yellow or pink
- Water Solubility
- decomposes
- Sensitive
- Moisture Sensitive
- Merck
- 14 · 14,5232
- BRN
- 741910 · 741910
- Stability
- Moisture Sensitive
- InChI
- 1S/C5H9ClO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3
- InChIKey
- ISULZYQDGYXDFW-UHFFFAOYSA-N
- SMILES
- CC(C)CC(Cl)=O
- CAS DataBase Reference
- 108 · 108-12-3(CAS DataBase Reference)
- FDA UNII
- 2 ML32M57V · J2ML32M57V
- NIST Chemistry Reference
- 3 · Butanoyl chloride, 3-methyl-(108-12-3)
- EPA Substance Registry System
- 3 · Butanoyl chloride, 3-methyl- (108-12-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314-H225-H290
- Precautionary statements
- 501 · P501-P240-P210-P233-P234-P243-P241-P242-P264-P280-P370+P378-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P406-P405
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- C,F
- Risk Statements
- 10 · 10-34-37-11-20
- Safety Statements
- 26 · 26-36/37/39-45-9-23-16
- RIDADR
- 2502 · UN 2502 8/PG 2
- WGK Germany
- 3 · 3
- F
- 21 · 21
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- II
- HS Code
- 29159080 · 29159080
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 3 InhalationFlam · Acute Tox. 3 InhalationFlam. Liq. 3Skin Corr. 1B
- REACH Registrations
- Active
- Limited Quantities
- 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H225 (43.6%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P234, P240, P241, P242, P243, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P370+P378, P390, P403+P233, P403+P235, P405, P406, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 266 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Butanoyl chloride, 3-methyl-
Status: Active Update: 22-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/11918
Isopentanoyl chloride: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoyl chloride, 3-methyl-: Human health tier I assessment
Hazard Classes and CategoriesFlam. Liq. 2 (43.6%)
Safety data
- F
- 21
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2502 8/PG 2
- hs_code
- 29159080
- risk_code
- 10-34-37-11-20
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05
- hazard_code
- C,F
- safety_code
- 26-36/37/39-45-9-23-16
- hazard_class
- 8
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H314-H225-H290
- Limited Quantities
- 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 3 InhalationFlam. Liq. 3Skin Corr. 1B
- Precautionary statements
- P501-P240-P210-P233-P234-P243-P241-P242-P264-P280-P370+P378-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P406-P405
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButanoyl chloride, 3-methyl-: ACTIVE
Applications
UsesIsovaleryl chloride was used in the synthesis of:furanodictines A and Btetrapeptide amide, S-benzyl-L-cysteinyl-L-prolyl-L-leucylglycinamide(+)-blastmycinone(R)- and (S)-2-methyl-4-octanol, aggregation pheromone of some sugarcane weevils
Upstream & downstream products
Downstream products
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Related reactions
322 records
Compound notes
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