7-Octenal

HCID 88947

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Basic information

CAS: 21573-31-9
Standard SMILES: C=CCCCCCC=O
InChIKey: LIINGNMKNRSOGW-UHFFFAOYSA-N
Molecular formula: C8H14O
Average molar mass: 126.2 g/mol
Monoisotopic mass: 126.10446507

Names & identifiers

Preferred name: 7-Octenal
IUPAC: oct-7-enal
English name: oct-7-enal
Molecular formula: C8H14O
Molecular weight: 126.2

Names & synonyms

Oct-7-enal7-octenal7-Octen-1-alEINECS 244-449-2Q35493N97HUNII-Q35493N97HDTXSID40175923RefChem:106491DTXCID109841421573-31-9MFCD11553596octa-7-enal

Show more names

SULOCTIDIL_met038SCHEMBL515887SCHEMBL2164419SCHEMBL9509980AKOS006324771BS-50510SY244772NS00026904

Database identifiers

CAS: 21573-31-9
PubChem CID: 88947
DTXSID: DTXSID40175923
UNII: Q35493N97H
EC Number: 244-449-2
Nikkaji: J226.228B

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 6
Heavy atoms: 9
Formal charge: 0
Complexity: 76.6

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Collision Cross Section129.58 Å² [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physicochemical properties

Melting point: 3.5 °C · 3.5°C (estimate)
Boiling point: 184.35 °C · 184.35°C (estimate)
Density: 0.8654 · 0.8654 (estimate)
vapor pressure: 4.59 hPa · 4.59hPa at 25℃
refractive index: 1.4353 · 1.4353 (estimate)
storage temp.: Amber Vial, Refrigerator, Under inert atmosphere
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Oil
color: Colourless
Water Solubility: 1.27 g/L · 1.27g/L at 20℃
Stability: Air Sensitive, Light Sensitive
LogP: 2.4 at · 2.4 at 25℃
FDA UNII: 35493 N97H · Q35493N97H
Symbol(GHS): 7 · GHS07,GHS02,GHS05
Signal word: Danger
Hazard statements: 315 · H315-H226-H317-H318
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P272, P280, P302+P352, P303+P361+P353, P305+P354+P338, P317, P321, P332+P317, P333+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 03-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22001

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS07,GHS02,GHS05
Hazard statements: H315-H226-H317-H318
REACH Registrations: Active
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501