4-Pentenal

HCID 16418

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Basic information

CAS: 2100-17-6
Standard SMILES: C=CCCC=O
InChIKey: QUMSUJWRUHPEEJ-UHFFFAOYSA-N
Molecular formula: C5H8O
Average molar mass: 84.12 g/mol
Monoisotopic mass: 84.05751487

Names & identifiers

Preferred name: 4-Pentenal
IUPAC: pent-4-enal
English name: 4-PENTENAL
Molecular formula: C5H8O
Molecular weight: 84.12

Names & synonyms

4-PENTENALpent-4-enal2100-17-6BRN 1734369EINECS 218-265-871K1W8950B4-PENT-4-ENAL4-PENTENAL [FHFI]AI3-246904-PENT-4-EN-1-ALDTXSID1062178FEMA NO. 4262

Show more names

PENTENAL4-pentene aldehyde CAS

RefChem:526242DTXCID7036408MFCD00151841Pent-4-en-1-al4-penten-1-al4-Pentenal, AldrichCPRSCHEMBL26598SCHEMBL169654

Database identifiers

CAS: 2100-17-6
PubChem CID: 16418
DTXSID: DTXSID1062178
ChEBI: CHEBI:173318
UNII: 71K1W8950B
EC Number: 218-265-8
Nikkaji: J49.957I

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 6
Formal charge: 0
Complexity: 47

Physicochemical properties

Melting point: -89.95 °C · -89.95°C
Boiling point: 101 · 101-105°C
Density: 0 · 0,852 g/cm3
refractive index: 1.421 · 1.4210
FEMA: 4262 · 4262 | 4-PENTENAL
FLAVIS Number: 5.174 · 05.174 | Pent-4-enal
Flash point: 7 °C · 7°C
storage temp.: Amber Vial, Refrigerator
solubility: Chloroform (Soluble), DMSO (Soluble)
form: Oil
color: Pale Yellow to Yellow
Odor: 0.1 % · at 0.10 % in propylene glycol. roasted
Odor Type: roasted
Water Solubility: Immiscible with water.
Sensitive: Air Sensitive
JECFA Number: 1619 · 1619
BRN: 1734369 · 1734369
Stability: Light Sensitive
InChI: 1S/C5H8O/c1-2-3-4-5-6/h2,5H,1,3-4H2
InChIKey: QUMSUJWRUHPEEJ-UHFFFAOYSA-N
SMILES: C=CCCC=O
LogP: 1.12 · 1.12
Substances Added to Food (formerly EAFUS): 4 · 4-PENTENAL
EWG's Food Scores: 1 · 1
FDA UNII: 71 K1W8950B · 71K1W8950B
EPA Substance Registry System: 4 · 4-Pentenal (2100-17-6)
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Danger
Hazard statements: 225 · H225-H302-H312-H332
Precautionary statements: 210 · P210-P261-P280-P303+P361+P353-P304+P340-P501a
Risk Statements: 10 · 10-20/21/22
Safety Statements: 26 · 26-36/37/39
RIDADR: 1989 · 1989
WGK Germany: 3 · WGK 3
RTECS: 1575000 · SB1575000
TSCA: TSCA listed
HazardClass: 3 · 3
PackingGroup: II
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 Oral
Toxicity: 50 orl-rat: · LD50 orl-rat: 620 mg/kg AIHAAP 23,95,62

Safety & regulation

Safety data

wgk: WGK 3
tsca: TSCA listed
rtecs: SB1575000
ridadr: 1989
Toxicity: LD50 orl-rat: 620 mg/kg AIHAAP 23,95,62
risk_code: 10-20/21/22
Signal word: Danger
Symbol(GHS): GHS02,GHS07
safety_code: 26-36/37/39
hazard_class: 3
Storage Class: 11 - Combustible Solids
packing_group: II
Hazard statements: H225-H302-H312-H332
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 Oral
Precautionary statements: P210-P261-P280-P303+P361+P353-P304+P340-P501a

Chemistry & industry

Applications

Uses4-Pentenal acts as a reagent used in the screening of the phytochemical, antibacterial and cytotoxic activity of medicinal plant of Tamilnadu.