Grundinformationen
- Standard-SMILES
CC(C)(C)CCC(=O)O- InChIKey
HMMSZUQCCUWXRA-UHFFFAOYSA-N- Summenformel
- C7H14O2
- Durchschnittliche Molmasse
- 130,18 g/mol
- Monoisotopische Masse
- 130,09937969
Namen und Bezeichner
- Bevorzugter Name
- 4,4-Dimethylpentanoic acid
- IUPAC
- 4,4-dimethylpentanoic acid
- Englischer Name
- 4,4-DIMETHYLPENTANOIC ACID
- Summenformel
- C7H14O2
- Molmasse
- 130.18
Namen und Synonyme
4,4-dimethylpentanoic acid1118-47-4Pentanoic acid, 4,4-dimethyl-DTXSID30880579RefChem:507455DTXCID309844827-415-7Neoheptanoic acid4,4-dimethyl valeric acid4,4-dimethyl-pentanoic acidMFCD001016134,4-DIMETHYLVALERIC ACID
Weitere Namen anzeigen
4,4-dimethylpentanoic acid(SALTDATA: FREE)
NSC-654544,4-DIMETHYLPENTANOICACIDC6-8-Neocarboxylic acidsJN8N5LSU6JNCIOpen2_0029644,4-dimethyl pentanoic acidSCHEMBL120318SCHEMBL277520
Datenbank-Bezeichner
- CAS
1118-47-4、33113-10-9、95823-36-2- PubChem CID
- 14237
- DTXSID
DTXSID30880579- ChEMBL
CHEMBL4873436- ChEBI
CHEBI:180005- UNII
- JN8N5LSU6J
- EC Number
- 827-415-7
- Nikkaji
- J421.561C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,8
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 100
Physikochemische Eigenschaften
- Schmelzpunkt
- 81.5 · 81.5-82 °C
- Siedepunkt
- 210.1 °C · 210.1°C (estimate)
- Dichte
- 0.9221 · 0.9221 (rough estimate)
- Brechungsindex
- 1.4078 · 1.4078 (estimate)
- storage temp.
- Store at room temperature
- pka
- 1 · pK1:4.79 (18°C)
- Aggregatzustand
- liquid
- Farbe
- Clear, colourless
- InChI
- InChI=1S/C7H14O2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3,(H,8,9)
- InChIKey
- HMMSZUQCCUWXRA-UHFFFAOYSA-N
- SMILES
- C(O)(=O)CCC(C)(C)C
- EPA chemische Informationen
- 4 · 4,4-Dimethylpentanoic acid (1118-47-4)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H315 (60%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (40%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (60%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (60%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (60%)；Eye Dam. 1 (40%)；Eye Irrit. 2 (60%)；STOT SE 3 (60%)
Sicherheitsdaten
- tsca
- TSCA listed
- hs_code
- 2915907098
- risk_code
- 36
- hazard_code
- Xi
- safety_code
- 26
- hazard_class
- IRRITANT
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationPentanoic acid, 4,4-dimethyl-: INACTIVE
Anbieter5 Anbieter
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海修时生物医药有限公司15002184385 15021598081 15002184385 · [email protected]
Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
宝鸡缔都医药化工有限公司029-029-81148929 17792602132 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Zugehörige Reaktionen
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