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2-Octynoic acid

2-Octynoic acid structure

CAS No:
5663-96-7
Formula:
C8H12O2
Chemical Name:
2-Octynoic acid
Synonyms:
2-Octynoic acid;2-Octyn-1-oic acid;Pentylpropiolic acid;NSC 75855
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

clear colorless to light yellow liquid

2-octynoic acid is an acetylenic fatty acid that is 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. It is a monounsaturated fatty acid and an acetylenic fatty acid.

2-Octynoic acid Basic Attributes

Molecular Weight：

140.18

Exact Mass：

140.18

EC Number：

227-121-3

UNII：

I7TMI3HR1Y

NSC Number：

75855

DSSTox ID：

DTXSID50205205

HScode：

2916190090

Characteristics

PSA：

37.3

XLogP3：

1.65470

Appearance：

clear colorless to light yellow liquid

Density：

0.961 g/mL at 25 °C(lit.)

Melting Point：

4 °C

Boiling Point：

114 °C @ Press: 5 Torr

Flash Point：

214 °F

Refractive Index：

n20/D 1.46(lit.)

Storage Conditions：

2-8°C

Safety Information

Packing level：

Hazard category：

Transport codes：

UN 3265 8/PG 2

wgk germany：

hazard class code：

20/21/22-34

safety instructions：

26-27-36/37/39-45

RTECS Number：

RI2725000

Marks：

Precautionary statement(s)：

P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P363, P405, P501

Hazard Statements：

H302

GHS Classification：

|Danger|H302 (90.48%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P363, P405, and P501|Aggregated GHS information provided by 42 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

2-octynoic acid

2-Octynoic acid Use and Manufacturing

Use Classification：

Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103]

Computed Properties

Molecular Weight:140.18
XLogP3:2.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:140.083729621
Monoisotopic Mass:140.083729621
Topological Polar Surface Area:37.3
Heavy Atom Count:10
Complexity:159
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Recommended Suppliers of 2-Octynoic acid

Henan Lihao Chem Plant Limited Contact Supplier

CN
5 YRS

Business licensed

Trader Supplier of PVC resin,pvc paste resin,melamine

high quality 2-OCTYNOIC ACID 99% transparent liquid KANBEI

CAS No.: 5663-96-7

Grade: Industrial Grade

Content: 99%

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