9-Octadecenedioic acid

HCID 25202007

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Basic information

CAS: 4494-16-0
Standard SMILES: O=C(O)CCCCCCCC=CCCCCCCCC(=O)O
InChIKey: SBLKVIQSIHEQOF-UHFFFAOYSA-N
Molecular formula: C18H32O4
Average molar mass: 312.4 g/mol
Monoisotopic mass: 312.2300595

Names & identifiers

Preferred name: 9-Octadecenedioic acid
IUPAC: octadec-9-enedioic acid
English name: 8-Hexadecene-1,16-dicarboxylic acid
Molecular formula: C18H32O4
Molecular weight: 312.44

Names & synonyms

4494-16-09-Octadecenedioic acidRefChem:313226Octadec-9-enedioic acidOctadecane-9-enedioic acidHomocivetic acidSCHEMBL3816749-1,18-octadecenedioic acid1,18-octadec-9-enedioic acidWZG0174SBLKVIQSIHEQOF-UHFFFAOYSA-NOctadecane-9-ene-1,18-dioic acid

Show more names

(Z)-octadec-9-enedioic acidtrans-9-OctadecendisureOctadec-9-ene-1,18-dioic acid8-Hexadecene-1,16-dicarboxylic aci

AKOS028110033Hexadec-8-ene-1,16-dicarboxylic acidF868111

Database identifiers

CAS: 4494-16-0
PubChem CID: 25202007
EC Number: 802-122-7

Properties

Computed structural properties

XLogP: 5.5
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 16
Heavy atoms: 22
Formal charge: 0
Complexity: 280

Physicochemical properties

Melting point: 102.5 · 102.5-103.5℃ (ethyl acetate )
Boiling point: 426.4 · 426.4±20.0 °C(Predicted)
Density: 1.012 · 1.012±0.06 g/cm3(Predicted)
vapor pressure: 0 · 0-0.36Pa at 20℃
storage temp.: Sealed in dry,Room Temperature
form: Solid
pka: 4.48 · 4.48±0.10(Predicted)
Appearance: White to off-white Solid
LogP: 2.4 · 2.4-5.91 at 23℃ and pH2
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P264+P265, P273, P280, P305+P354+P338, P317, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 18 reports by companies from 1 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.