Basic information
- CAS
821-09-0- Standard SMILES
C=CCCCO- InChIKey
LQAVWYMTUMSFBE-UHFFFAOYSA-N- Molecular formula
- C5H10O
- Average molar mass
- 86.13 g/mol
- Monoisotopic mass
- 86.07316494
Overview
4-pentenol has been reported in Brassica napus and Brassica rapa with data available.
Names & identifiers
- Preferred name
- 4-Penten-1-OL
- IUPAC
- pent-4-en-1-ol
- English name
- 4-Penten-1-ol
- Molecular formula
- C5H10O
- Molecular weight
- 86.13
Names & synonyms
4-PENTEN-1-OLPent-4-en-1-ol821-09-04-PentenolW0558TQC6FNSC-97503DTXSID30231562RefChem:100293DTXCID60154053212-473-24-Pentenyl alcohol2-Allylethyl alcohol
Show more names
PentenolPenten-14-Buten-1-olNSC 975034-penten-1-0l4-pentan-1-ol
5-hydroxy-1-penteneMFCD000029754-Pentene-1-ol4-Pentenol-1UNII-W0558TQC6F5-Hydroxy-1-pentene; 4-Pentenyl Alcohol; 4-Pentenol; NSC 97503;4-penten-1ol4penten-1-ol
Database identifiers
- CAS
821-09-0- PubChem CID
- 13181
- DTXSID
DTXSID30231562- UNII
- W0558TQC6F
- EC Number
- 212-473-2
- Nikkaji
- J105H
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 32.9
Experimental & physicochemical properties
PolymersOther Classes -> Alcohols and Polyols, Other
SpringerMaterials PropertiesSchoenflies notation
Flavoring AgentsEU Flavoring substances
Vapor Pressure3.06 [mmHg]
Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 14.19 °C · 14.19°C (estimate)
- Boiling point
- 134 · 134-137 °C (lit.)
- Density
- 0.834 g/mL · 0.834 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.429(lit.)
- FLAVIS Number
- 2.201 · 02.201 | Pent-4-en-1-ol
- Flash point
- 110 °F · 110 °F
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- 57 g/l · 57g/l (experimental)
- pka
- 15.13 · 15.13±0.10(Predicted)
- form
- Liquid
- color
- Clear colorless
- Specific Gravity
- 0.83 · 0.83
- Water Solubility
- 57 g/L · Solubility in water: 57 g/L (25°C)
- BRN
- 1560163 · 1560163
- InChI
- 1S/C5H10O/c1-2-3-4-5-6/h2,6H,1,3-5H2
- InChIKey
- LQAVWYMTUMSFBE-UHFFFAOYSA-N
- SMILES
- OCCCC=C
- LogP
- 0.776 · 0.776 (est)
- CAS DataBase Reference
- 821 · 821-09-0(CAS DataBase Reference)
- FDA UNII
- 558 TQC6F · W0558TQC6F
- NIST Chemistry Reference
- 4 · 4-Penten-1-ol(821-09-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
- Precautionary statements
- 210 · P210-P240-P241-P280a-P303+P361+P353-P501a
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn
- Risk Statements
- 10 · 10-37-20
- Safety Statements
- 23 · 23-24/25-16
- RIDADR
- 1987 · UN 1987 3/PG 3
- WGK Germany
- 3 · 3
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29052990 · 29052990
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 3 · Flam. Liq. 3
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning 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 47 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
4-Penten-1-ol: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySafe when used as a flavoring agent in food; [EFSA] May cause irritation; [Sigma-Aldrich MSDS]
Peroxide Forming Chemical
4-Penten-1-ol
B: Compounds that form peroxides on concentration (distillation/evaporation)
1 samples, 20 ppm Peroxide; > 1 yr
Kelly
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1987 3/PG 3
- hs_code
- 29052990
- risk_code
- 10-37-20
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- hazard_code
- Xn
- safety_code
- 23-24/25-16
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Flam. Liq. 3
- Precautionary statements
- P210-P240-P241-P280a-P303+P361+P353-P501a
Chemistry & industry
Uses & manufacturing
UsesUsed as a flavoring agent; [EFSA]
Applications
Uses4-Penten-1-ol is a reagent used in carbohydrate chemistry for n-Pentenyl Glycoside methodology for the rapid assembly of homoglycans exemplified with the nonasaccharide component of a high-mannose glycoprotein.
Uses4-Penten-1-ol is used as a reagent used in carbohydrate chemistry for n-Pentenyl Glycoside methodology in the rapid assembly of homoglycans exemplified with the nonasaccharide component of a high-mannose glycoprotein. It can be used in agrochemical, pharmaceutical and dyestuff field etc. 4-Penten-1-ol is used to study the epoxidation of olefins with oxo-diperoxo tungstate(VI) complex as catalyst and bicarbonate as co-catalyst.
General Description4-penten-1-ol forms ester bond at the C terminus of the linear peptide in solution with HATU as coupling agent.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
51 records
Compound notes
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