CAS 111-78-4 cis,cis-1,5-Cyclooctadiene (HCID 8135)

Overview

See also: 1,5-Cyclooctadiene (annotation moved to); 1,5-Cyclooctadiene (Z,Z) (annotation moved to).

Names & identifiers

Preferred name: cis,cis-1,5-Cyclooctadiene
IUPAC: cycloocta-1,5-diene
English name: 1,5-Cyclooctadiene
Molecular formula: C8H12
Molecular weight: 108.18

Names & synonyms

cis,cis-1,5-Cyclooctadiene1552-12-11,5cyclooctadieneSCHEMBL24014SCHEMBL835704SCHEMBL83629426353-15-1CODCycloocta-1,5-diene1,5-COD1,5-CycLooctadiene

Show more names

1,5-CYCLOOCTADIENE1.5-cyclooctandiene1,5-CyclooctanedieneCyclooctadiene, 1,5-

Database identifiers

CAS: 111-78-4、1552-12-1
PubChem CID: 8135
DTXSID: DTXSID0026888
EC Number: 216-291-4

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 72.6

Physicochemical properties

Melting point: -69 °C · -69 °C (lit.)
Boiling point: 149 · 149-150 °C (lit.)
Density: 0.882 g/mL · 0.882 g/mL at 25 °C (lit.)
vapor pressure: 25.8 mm · 25.8 mm Hg ( 37.7 °C)
refractive index: 20 · n20/D 1.493
Flash point: 89 °F · 89 °F
storage temp.: 2 · 2-8°C
solubility: soluble in Chloroform
form: Liquid
color: Clear colorless
Odor Threshold: 0.00084 ppm · 0.00084ppm
Water Solubility: 780 mg/L · 780 mg/L (20 ºC)
BRN: 2036542 · 2036542
Henry's Law Constant: 3.8 · 3.8×10-4 mol/(m3Pa) at 25℃, Hilal et al. (2008)
Stability: Stable. Flammable.
InChI: 1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-2,7-8H,3-6H2/b2-1-,8-7-
InChIKey: VYXHVRARDIDEHS-QGTKBVGQSA-N
SMILES: C1CC=CCCC=C1
LogP: 3.16 at · 3.16 at 20℃
CAS DataBase Reference: 111 · 111-78-4(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 1 E1VVD385Z · 1E1VVD385Z
NIST Chemistry Reference: 1 · 1,5-Cyclooctadiene(111-78-4)
EPA Substance Registry System: 1 · 1,5-Cyclooctadiene (111-78-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07,GHS08,GHS09
Signal word: Warning
Hazard statements: 315 · H315-H319-H373-H317-H336-H410-H226
Precautionary statements: 501 · P501-P273-P272-P240-P260-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P391-P314-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P333+P313-P304+P340+P312-P403+P233-P403+P235-P405
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,N,Xi
Risk Statements: 10 · 10-36/38-42/43-65-50/53-22-43-19-20/22-52/53-36/37/38
Safety Statements: 26 · 26-36-61-60-16-37/39
RIDADR: 2520 · UN 2520 3/PG 3
WGK Germany: 3 · 3
RTECS: 9620000 · GX9620000
F: 10 · 10-23
Autoignition Temperature: 431 °F · 431 °F
TSCA: TSCA listed
HazardClass: 3.2 · 3.2
PackingGroup: III
HS Code: 29021990 · 29021990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 4 InhalationAcute · Acute Tox. 4 InhalationAcute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Asp. Tox. 1Flam. Liq. 3
Hazardous Substances Data: 111 · 111-78-4(Hazardous Substances Data)
REACH Registrations: Active
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

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, P270, P271, P273, P280, P301+P316, P301+P317, P303+P361+P353, P304+P340, P317, P330, P331, P370+P378, P391, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 59 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

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

Safety data

F: 10-23
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
rtecs: GX9620000
ridadr: UN 2520 3/PG 3
hs_code: 29021990
risk_code: 10-36/38-42/43-65-50/53-22-43-19-20/22-52/53-36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07,GHS08,GHS09
hazard_code: Xn,N,Xi
safety_code: 26-36-61-60-16-37/39
hazard_class: 3.2
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H315-H319-H373-H317-H336-H410-H226
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
REACH Registrations: Active
Hazard Classifications: Acute Tox. 4 InhalationAcute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Asp. Tox. 1Flam. Liq. 3
Autoignition Temperature: 431 °F
Precautionary statements: P501-P273-P272-P240-P260-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P391-P314-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P333+P313-P304+P340+P312-P403+P233-P403+P235-P405
Hazardous Substances Data: 111-78-4(Hazardous Substances Data)

Chemistry & industry

Applications · 2 items

Uses1,5-Cyclooctadiene is generally abbreviated COD, this diene is a useful precursor to other organic compounds and serves as a ligand in organometallic chemistry. 1,5-Cyclooctadiene can be prepared by dimerization of butadiene in the presence of a nickel catalyst, a coproduct being vinylcyclohexene. It is also a chemical intermediate in the production of Nylon.

UsesCycloocta-1,5-diene is produced from petroleum distillation fractions and is used as an intermediate in the plastics industry, as a synthetic lubricant, and in numerous other applications.

Upstream & downstream products

Downstream products

(3S,4R)-4-Acetoxy-3-[(R)-1-(tert-butyldimethylsilyloxy)ethyl]azetidin-2-one Chloro(1,5-cyclooctadiene)iridium(I) dimer Dichloro(cycloocta-1,5-diene)ruthenium(II)Dichloro(1,5-cyclooctadiene)palladium(II)Bis(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate Dichloro(1,5-cyclooctadiene)platinum(II)Chloro(1,5-cyclooctadiene)rhodium(I) dimer 9-Oxabicyclo[6.1.0]nonan-4-one(8CI,9CI)1,3,6-Hexanetricarboxylic acid triethyl ester

Suppliers100 total

山东玖玥生物科技有限公司15553333686

北京华美互利生物化工010-56205725 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Related reactions

45 records

New reaction record

HRID 5640As reactantuspto-grants-1993_09

HRID 64595As reactantuspto-grants-1986_09

HRID 64598As reactantuspto-grants-1986_09

HRID 64599As reactantuspto-grants-1986_09

HRID 172154As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 255947As reactantuspto-grants-1987_10

HRID 286334As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 322804As reactantuspto-grants-2001_04

Compound notes

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Basic information