1,3-Cycloheptadiene

HCID 19969

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Basic information

CAS: 4054-38-0
Standard SMILES: C1=CCCCC=C1
InChIKey: GWYPDXLJACEENP-UHFFFAOYSA-N
Molecular formula: C7H10
Average molar mass: 94.15 g/mol
Monoisotopic mass: 94.07825032

Names & identifiers

Preferred name: 1,3-Cycloheptadiene
IUPAC: cyclohepta-1,3-diene
English name: 1,3-Cycloheptadiene
Molecular formula: C7H10
Molecular weight: 94.15

Names & synonyms

1,3-CycloheptadieneCyclohepta-1,3-dieneEINECS 223-762-8DTXSID40193566RefChem:72542DTXCID80116057223-762-8GWYPDXLJACEENP-UHFFFAOYSA-NInChI=1/C7H10/c1-2-4-6-7-5-3-1/h1-4H,5-7H4054-38-0cycloheptadieneJ778DM7DZN

Show more names

1,3-Cycloheptadiene 95%1,3-CYCLOHEPTADIENE ISO 9001：2015 REACH

1,3-cyclo-heptadieneUNII-J778DM7DZN1,3-Cycloheptadiene, 95%(1Z,3Z)-Cyclohepta-1,3-dieneAKOS015916025F77355FT-0635112SCHEMBL3040

Database identifiers

CAS: 4054-38-0
PubChem CID: 19969
DTXSID: DTXSID40193566
UNII: J778DM7DZN
EC Number: 223-762-8
Nikkaji: J1.062.592K、J2.289.662H、J736.190D、J80.734F

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 76.2

Experimental & physicochemical properties

SpringerMaterials PropertiesSchoenflies notation

Physicochemical properties

Melting point: -110.4 °C · -110.4°C
Boiling point: 120 · 120-121 °C (lit.)
Density: 0.868 g/mL · 0.868 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.498(lit.)
Flash point: 52 °F · 52 °F
storage temp.: 2 · 2-8°C
Water Solubility: 619.2 mg/L · 619.2mg/L(temperature not stated)
BRN: 1847604 · 1847604
Henry's Law Constant: 6.2 · 6.2×10-4 mol/(m3Pa) at 25℃, Hilal et al. (2008)
InChI: 1S/C7H10/c1-2-4-6-7-5-3-1/h1-4H,5-7H2
InChIKey: GWYPDXLJACEENP-UHFFFAOYSA-N
SMILES: C1CC=CC=CC1
FDA UNII: 778 DM7DZN · J778DM7DZN
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS08
Signal word: Danger
Hazard statements: 225 · H225-H304
Precautionary statements: 210 · P210-P301+P310+P331
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: F,Xn
Risk Statements: 11 · 11-65
Safety Statements: 16 · 16-23-24/25-62
RIDADR: 3295 · UN 3295 3/PG 2
WGK Germany: 3 · 3
F: 23 · 23
HazardClass: 3.1 · 3.1
PackingGroup: II
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 1 Flam · Asp. Tox. 1Flam. Liq. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P301+P316, P303+P361+P353, P331, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

Safety data

F: 23
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3295 3/PG 2
risk_code: 11-65
Signal word: Danger
Symbol(GHS): GHS02,GHS08
hazard_code: F,Xn
safety_code: 16-23-24/25-62
hazard_class: 3.1
Storage Class: 3 - Flammable liquids
packing_group: II
Hazard statements: H225-H304
Hazard Classifications: Asp. Tox. 1Flam. Liq. 2
Precautionary statements: P210-P301+P310+P331

Chemistry & industry

Applications · 2 items

Uses1,3-Cycloheptadiene was used in the preparation of enantiopure epoxy cycloheptenyl sulfones.

General Description1,3-Cycloheptadiene is a 1,3-cycloalkadiene. Isomerization of highly strained (E,E)-1,3-cycloheptadiene was investigated through double bond rotation, and electrocyclic ring closure. [1,5] Sigmatropic hydrogen shifts in 1,3-cyclohepatdiene were studied by density functional calculations.