Basic information
- Standard SMILES
CCCCCC(=O)Cl- InChIKey
YWGHUJQYGPDNKT-UHFFFAOYSA-N- Molecular formula
- C6H11ClO
- Average molar mass
- 134.6 g/mol
- Monoisotopic mass
- 134.04984265
Names & identifiers
- Preferred name
- Hexanoyl chloride
- IUPAC
- hexanoyl chloride
- English name
- Hexanoyl chloride
- Molecular formula
- C6H11ClO
- Molecular weight
- 134.6
Names & synonyms
Hexanoyl chloride142-61-0Caproyl chloriden-Caproyl chlorideCaproic acid chloriden-Hexanoyl chloridehexanoic acid chlorideMFCD00000760I7GE8HG3B2hexanoylchlorideUNII-I7GE8HG3B2caproylchloride
Show more names
CAUSTICQUICKLIMECALXIP90BURNT LIMEFLUXING LIMELIME, CAUSTICChloride has been
hexoylchloridCaproic chlorideEINECS 205-549-1Hexanoyl chloride, 97%SCHEMBL2887Hexanoyl chloride, >=99%CAPROYL CHLORIDE [MI]pentanecarboxylic acid chloride
Database identifiers
- CAS
142-61-0- PubChem CID
- 67340
- DTXSID
DTXSID8059718- UNII
- I7GE8HG3B2
- EC Number
- 205-549-1
- Nikkaji
- J5.813K
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 70.9
Experimental & physicochemical properties
Chemical ClassesToxic Gases & Vapors -> Acid Halides
SpringerMaterials PropertiesChemical shift
Density0.9784 @ 20°C
Boiling Point123 °C @760 [mm Hg]
Physical DescriptionLiquid; [Merck Index]
Physicochemical properties
- Melting point
- -87 °C · -87°C
- Boiling point
- 150 · 150-153 °C (lit.)
- Density
- 0.963 g/mL · 0.963 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.426(lit.)
- Flash point
- 122 °F · 122 °F
- storage temp.
- Flammables area
- solubility
- Soluble in ether, chloroform.
- form
- powder
- color
- Clear colorless to pale yellow
- biological source
- rabbit
- Water Solubility
- MAY DECOMPOSE
- Sensitive
- Moisture Sensitive
- Merck
- 14 · 14,1763
- BRN
- 506332 · 506332
- InChI
- 1S/C6H11ClO/c1-2-3-4-5-6(7)8/h2-5H2,1H3
- InChIKey
- YWGHUJQYGPDNKT-UHFFFAOYSA-N
- SMILES
- CCCCCC(Cl)=O
- CAS DataBase Reference
- 142 · 142-61-0(CAS DataBase Reference)
- FDA UNII
- 7 GE8HG3B2 · I7GE8HG3B2
- NIST Chemistry Reference
- Hexanoyl chloride(142-61-0)
- EPA Substance Registry System
- Hexanoyl chloride (142-61-0)
- UNSPSC Code
- 12352203 · 12352203
- NACRES
- 41 · NA.41
- Symbol(GHS)
- 2 · GHS02,GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314-H226-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
- Risk Statements
- 34 · 34-22-14-10-37
- Safety Statements
- 26 · 26-36/37/39-45-28B
- RIDADR
- 2920 · UN 2920 8/PG 2
- WGK Germany
- 1 · 1
- RTECS
- 3100000 · EW3100000
- F
- 10 · 10-21-34
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- II
- HS Code
- 29159080 · 29159080
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 1 Flam · Eye Dam. 1Flam. Liq. 3Skin Corr. 1B
- REACH Registrations
- Active
- Limited Quantities
- 1 Kg · 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
H226 (94.6%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P234, P240, P241, P242, P243, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P363, P370+P378, P390, P403+P235, P405, P406, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 167 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: Hexanoyl chloride
Status: Active Update: 25-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/26179
Hexanoyl chloride: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Hexanoyl chloride: Human health tier I assessment
Hazards SummaryDecomposed by water; [Merck Index] Reacts violently with water; Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS]
Hazard Classes and CategoriesFlam. Liq. 3 (94.6%)
Safety & protection
Protective Action Criteria (PAC)
1.4 [mg/m3]
15 [mg/m3]
91 [mg/m3]
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Safety data
- F
- 10-21-34
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- EW3100000
- ridadr
- UN 2920 8/PG 2
- hs_code
- 29159080
- risk_code
- 34-22-14-10-37
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05
- hazard_code
- C
- safety_code
- 26-36/37/39-45-28B
- hazard_class
- 8
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H314-H226-H290
- Limited Quantities
- 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
- Eye Dam. 1Flam. 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 InformationHexanoyl chloride: ACTIVE
Applications
UsesChemical intermediate.
UsesHexanoyl chloride has been used in the synthesis of (±)-7-butyl-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one, 14-methyl-1-octadecene. It is used as crystal liquid, pharmaceutical and organic synthesis material.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Related reactions
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