2-Octynoic acid

HCID 21872CAS 5663-96-7
Substructure searchFind similar structures

Basic information

Standard SMILES
CCCCCC#CC(=O)O
InChIKey
BQDKCWCMDBMLEH-UHFFFAOYSA-N
Molecular formula
C8H12O2
Average molar mass
140.18 g/mol
Monoisotopic mass
140.08372962

Names & identifiers

Preferred name
2-Octynoic acid
IUPAC
oct-2-ynoic acid
English name
2-OCTYNOIC ACID
Molecular formula
C8H12O2
Molecular weight
140.18

Names & synonyms

2-OCTYNOIC ACID5663-96-72-Octyn-1-oic acidPentylpropiolic acidI7TMI3HR1YCHEBI:60295NSC-75855DTXSID50205205RefChem:88882DTXCID10127696227-121-3Oct-2-ynoic acid
Show more names
2-OCTANOIC ACID2-Octynoicacid,98%m-pentylpropiolateRARECHEM AL BE 07422-OCTYNOIC ACID 96%META-PENTYLPROPIOLATE
m-Pentyl propiolatePropiolic acid, pentyl-Propiolic acid, pentyl esterMFCD000043642-OAEINECS 227-121-3NSC 75855BRN 1751225

Database identifiers

CAS
5663-96-7
PubChem CID
21872
DTXSID
DTXSID50205205
ChEBI
CHEBI:60295
UNII
I7TMI3HR1Y
EC Number
227-121-3
Nikkaji
J42.536B

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
3
Heavy atoms
10

Physicochemical properties

Melting point
2 · 2-5 °C(lit.)
Boiling point
148 · 148-149 °C19 mm Hg(lit.)
Density
0.961 g/mL · 0.961 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.46(lit.)
Flash point
214 °F · 214 °F
storage temp.
Sealed in dry,Room Temperature

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302+H312+H332 (40.8%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (94.4%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (94.4%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (40.8%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H332 (94.4%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 71 reports by companies from 3 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (94.4%)；Acute Tox. 4 (94.4%)；Skin Corr. 1B (100%)；Eye Dam. 1 (40.8%)；Acute Tox. 4 (94.4%)

Safety data

wgk
3
rtecs
RI2725000
ridadr
UN 3265 8/PG 2
hs_code
29161995
risk_code
20/21/22-34
Signal word
Danger

Chemistry & industry

Suppliers35 total

陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
郑州德元凯化工有限公司17837139533 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]

Additional notes

DefinitionChEBI: Octanoic acid (caprylic acid) which has been doubly dehydrogenated at positions 2 and 3 to give the corresponding alkynoic acid. It is widely used in perfumes, lipstick, and many common food flavourings.

Related reactions

3 records
New reaction record

Linked notes

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