Basic information
- CAS
1119-46-6- Standard SMILES
O=C(O)CCCCCl- InChIKey
YSXDKDWNIPOSMF-UHFFFAOYSA-N- Molecular formula
- C5H9ClO2
- Average molar mass
- 136.58 g/mol
- Monoisotopic mass
- 136.02910721
Overview
5-chloropentanoic acid is an organochlorine compound comprising pentanoic acid with a 5-chloro substituent.
Names & identifiers
- Preferred name
- 5-Chlorovaleric acid
- IUPAC
- 5-chloropentanoic acid
- English name
- 5-Chlorovaleric acid
- Molecular formula
- C5H9ClO2
- Molecular weight
- 136.58
Names & synonyms
5-Chlorovaleric acid1119-46-65-CHLOROPENTANOIC ACIDPentanoic acid, 5-chloro-5-Chloro-n-valeric acidomega-chlorovaleric acid5-chloro-pentanoic acidomega-chloropentanoic acid5-chloro-valeric acid3PGL46Y9GQ.DELTA.-CHLOROVALERIC ACID.DELTA.-CHLOROPENTANOIC ACID
Show more names
5-CVAITGB5AChRα3-AB-CHMFUPPYCA5-Chlorovalericethyl 5-benzyl-45-CHLOROPENTANOICα-Ergocryptine-d3
EINECS 214-279-3.OMEGA.-MONOCHLOROVALERIC ACIDCHEBI:60701DTXSID60149767delta-chlorovaleric acidRefChem:535033DTXCID7072258DELTA-CHLOROPENTANOIC ACID
Database identifiers
- CAS
1119-46-6- PubChem CID
- 14244
- DTXSID
DTXSID60149767- ChEBI
CHEBI:60701- UNII
- 3PGL46Y9GQ
- EC Number
- 214-279-3
- Nikkaji
- J125.373E
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 72.8
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Halogenated fatty acids [FA0109]
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Melting point
- 18 °C · 18 °C (lit.)
- Boiling point
- 136 °C · 136 °C / 14mmHg
- Density
- 1.17 g/mL · 1.170 g/mL at 20 °C (lit.)
- refractive index
- 20 · n20/D 1.454(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform, DMSO, Ethyl Acetate
- form
- Oil
- pka
- 4 · 4+-.0.10(Predicted)
- color
- Clear Colourless
- Specific Gravity
- 1.17 · 1.17
- PH
- 2.5 · 2.5 (100g/l, H2O, 20℃)(as an emulsion)
- BRN
- 1745183 · 1745183
- InChI
- 1S/C5H9ClO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8)
- InChIKey
- YSXDKDWNIPOSMF-UHFFFAOYSA-N
- SMILES
- OC(=O)CCCCCl
- CAS DataBase Reference
- 1119 · 1119-46-6(CAS DataBase Reference)
- NCI Dictionary of Cancer Terms
- CVA
- FDA UNII
- 3 PGL46Y9GQ · 3PGL46Y9GQ
- NIST Chemistry Reference
- 5 · 5-Chlorovaleric acid(1119-46-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 280 · P280-P303+P361+P353-P305+P351+P338+P310
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- RIDADR
- 3265 · 3265
- WGK Germany
- 3 · 3
- F
- 8 · 8
- HS Code
- 29159080 · 29159080
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 Skin · Eye Dam. 1Skin Corr. 1B
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (91.1%): 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 45 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
REACH registered substance: 5-chlorovaleric acid (EC: 214-279-3)
5-Chlorovaleric acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (91.1%)
Safety data
- F
- 8
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- 3265
- hs_code
- 29159080
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 8A - Combustible corrosive hazardous materials
- Hazard statements
- H314
- REACH Registrations
- Active
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
- Precautionary statements
- P280-P303+P361+P353-P305+P351+P338+P310
Chemistry & industry
Applications
UsesLabelled α-Ergocryptine. α-Ergocryptine is an ergopeptine and one of the ergot alkaloids. An impurity of 2-Bromo-α-Ergocryptine Mesylate (B682600).
Uses5-Chlorovaleric acid was used to derivatize L-hydroxyproline for the synthesis of haptens HP1 and HP2. These haptens were used in the preparation of antibodies against L-hydroxyproline.
Preparation methods
Preparation5-Chlorovaleric acid is obtained by reacting 1,4-dichlorobutane with potassium cyanide or sodium hydride using a phase transfer catalysis method to produce 5-chlorovalerate, which is then hydrolyzed in an acidic aqueous solution.
Upstream & downstream products
Downstream products
Suppliers100 total
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
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山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
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玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
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TCI AMERICA800-4238616 · [email protected]
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桦特昇生物科技（武汉）有限公司027-59207879 1972026995 18140587686 · [email protected]
Additional notes
DefinitionChEBI: An organochlorine compound comprising pentanoic acid with a 5-chloro substituent.
Related reactions
6 records
Compound notes
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