Oct-2-insure
2-Octynoic acid
Grundinformationen
- CAS
5663-96-7- Standard-SMILES
CCCCCC#CC(=O)O- InChIKey
BQDKCWCMDBMLEH-UHFFFAOYSA-N- Summenformel
- C8H12O2
- Durchschnittliche Molmasse
- 140,18 g/mol
- Monoisotopische Masse
- 140,08372962
Überblick
2-octynoic acid is an acetylenic fatty acid that is octanoic acid (caprylic acid) which has been doubly dehydrogenated at positions 2 and 3 to give the corresponding alkynoic acid. It is widely used in perfumes, lipstick, and many common food flavourings. It is an acetylenic fatty acid and a monounsaturated fatty acid.
Namen und Bezeichner
- Bevorzugter Name
- 2-Octynoic acid
- IUPAC
- oct-2-ynoic acid
- Lokaler Name
- Oct-2-insure
- Englischer Name
- 2-Octynoic acid
- Summenformel
- C8H12O2
- Molmasse
- 140.18
Namen und Synonyme
2-OCTYNOIC ACID5663-96-72-Octyn-1-oic acidPentylpropiolic acidI7TMI3HR1YCHEBI:60295NSC-75855DTXSID50205205RefChem:88882DTXCID10127696227-121-3Oct-2-ynoic acid
Weitere Namen anzeigen
2-OCTANOIC ACID2-Octynoicacid,98%m-pentylpropiolateRARECHEM AL BE 07422-OCTYNOIC ACID 96%META-PENTYLPROPIOLATE
m-Pentyl propiolatePropiolic acid, pentyl-Propiolic acid, pentyl esterMFCD000043642-OAEINECS 227-121-3NSC 75855BRN 1751225
Datenbank-Bezeichner
- CAS
5663-96-7- PubChem CID
- 21872
- DTXSID
DTXSID50205205- ChEBI
CHEBI:60295- UNII
- I7TMI3HR1Y
- EC Number
- 227-121-3
- Nikkaji
- J42.536B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,8
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 159
Experimentelle und physikochemische Eigenschaften
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103]
Physikochemische Eigenschaften
- Schmelzpunkt
- 2 · 2-5 °C(lit.)
- Siedepunkt
- 148 · 148-149 °C19 mm Hg(lit.)
- Dichte
- 0.961 g/mL · 0.961 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.46(lit.)
- Flammpunkt
- 214 °F · 214 °F
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 2.45 · 2.45±0.10(Predicted)
- Aggregatzustand
- liquid
- Farbe
- Yellow
- CAS Datenbank
- 5663 · 5663-96-7(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H302+H312+H332 (40.8%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 71 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (94.4%)
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 3265 8/PG 2
- hs_code
- 2916190090
- RTECS-Nr.
- RI2725000
- risk_code
- 20/21/22-34
- hazard_code
- C
- safety_code
- 26-27-36/37/39-45
- hazard_class
- 8
- packing_group
- II
Chemie und Industrie
Ergänzende Hinweise
DefinitionChEBI: Octanoic acid (caprylic acid) which has been doubly dehydrogenated at positions 2 and 3 to give the corresponding alkynoic acid. It is widely used in perfumes, lipstick, and many common food flavourings.
Zugehörige Reaktionen
3
Notizen zur Verbindung
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