CAS 871-84-1|1,7-OCTADIYNE|1,7-octadiyne|octa-1,7-diyne|1,7-Octadiyne|1,7-辛二炔

Molecular Formula

C₈H₁₀

Molecular Mass

106.165

Exact Mass

106.07825032

InChI

InChI=1S/C8H10/c1-3-5-7-8-6-4-2/h1-2H,5-8H2

InChIKey

DSOJWVLXZNRKCS-UHFFFAOYSA-N

Canonic Smiles

C#CCCCCC#C

Isomeric Smiles

C#CCCCCC#C

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.4059658

LogD (pH = 7.4)

2.4059658

Log P

2.4059658

Molar Refractivity

35.5334

Polarizability

13.30183

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

70099

Synonyms

1,7-OCTADIYNE1,7-Octadiyne1,7-辛二炔

IUPAC Traditional name

1,7-octadiyne

IUPAC name

octa-1,7-diyne

MDL Number

MFCD00008580

PubChem SID

24849918162089036

Beilstein Number

1697275

Product Information

Certificate of Analysis

Download link

Linear Formula

HC≡C(CH2)4C≡CH

Purity

98%

MSDS Link

Download link

Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

3295

UN3295

16-26-36/37/39

16-26-37-62

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

H226-H315-H319-H335

H304-H226-H315-H319-H335

UN 3295 3/PG 3

10-36/37/38

10-36/37/38-65

P261-P305+P351+P338

P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A

Physical Property

No Data Available

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No Data Available

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MP Biomedicals

05201128

MP Biomedicals Rare Chemical collection

Sigma Aldrich

161292

Packaging
10 g in glass bottle

From Data Sources

• Useful bifunctional chain extension unit. For use in Co-mediated [2+2+2] cyclotrimerization reactions, see: Synthesis, 1374 (1994).

Academic Data

PubChem

70099

Synonyms

1,7-OCTADIYNE1,7-Octadiyne1,7-辛二炔

IUPAC Traditional name

1,7-octadiyne

IUPAC name

octa-1,7-diyne

MDL Number

PubChem SID

Beilstein Number

MP Biomedicals Rare Chemical collection

Sigma Aldrich

161292

Packaging
10 g in glass bottle

From Data Sources

• Useful bifunctional chain extension unit. For use in Co-mediated [2+2+2] cyclotrimerization reactions, see: Synthesis, 1374 (1994).

Product Information

Certificate of Analysis

Download link

Linear Formula

HC≡C(CH2)4C≡CH

Purity

98%

Safety Information

Physical Property

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

Boiling Point

135-136 °C(lit.)

135-136°C

Molecule

ID:106712