cycloocta-1,3-diene

• ChemBase ID: 138285
• Molecular Formular: C8H12
• Molecular Mass: 108.18088
• Monoisotopic Mass: 108.09390038
• SMILES: C1CC=CC=CCC1
• Canonical SMILES: C1CCC=CC=CC1
• InChI: InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-4H,5-8H2/b3-1-,4-2-
• InChIKey: RRKODOZNUZCUBN-CCAGOZQPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cycloocta-1,3-diene; (1Z,3Z)-cycloocta-1,3-diene
• IUPAC Traditional name: cycloocta-1,3-diene; (1Z,3Z)-cycloocta-1,3-diene
• Synonyms: 1,3-Cyclooctadiene; cis,cis-1,3-Cyclooctadiene; 1,3-环辛二烯; 顺,顺-1,3-环辛二烯

Database IDs

• CAS Number: 1700-10-3; 3806-59-5
• EC Number: 216-929-1
• MDL Number: MFCD00001751
• Beilstein Number: 1901033; 2321915
• PubChem SID: 24857805; 24872479; 24856564; 162232542
• PubChem CID: 299882

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.832706
• LogD (pH = 7.4): 2.832706
• Log P: 2.832706
• Molar Refractivity: 39.0412 cm^3
• Polarizability: 14.319889 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -53°C; -53--51 °C(lit.)
• Boiling Point: 142-144 °C(lit.); 142-144°C; 55 °C/34 mmHg(lit.)
• Flash Point: 24 °C; 24°C(75°F); 25 °C; 75.2 °F; 77 °F
• Density: 0.869; 0.869 g/mL at 25 °C(lit.); 0.873 g/mL at 20 °C(lit.)
• Refractive Index: 1.4930; n20/D 1.493(lit.); n20/D 1.494

Safety Information

• European Hazard Symbols: Toxic (T); X; Harmful (Xn)
• UN Number: 1992; 2520; UN2520
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-25-36/37/38; 10-36/37/38-65; 10-36/38-65
• Safety Statements: 26-36-62; 26-37-62; 26-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H315-H319-H335; H226-H304-H315-H319; H304-H226-H315-H319-H335
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P301 + P310-P305 + P351 + P338; P301 + P310-P305 + P351 + P338-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 3; UN 2520 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (GC); 95%; 97%; 98%
• Grade: technical
• Empirical Formula (Hill Notation): C8H12

DETAILS

Sigma Aldrich - 29570

Packaging
10 mL in glass bottle

Sigma Aldrich - 274100

Packaging
25 mL in glass bottle