1-Heptyne

HCID 12350
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Substructure searchFind similar structures

Basic information

CAS
628-71-7
Standard SMILES
C#CCCCCC
InChIKey
YVXHZKKCZYLQOP-UHFFFAOYSA-N
Molecular formula
C7H12
Average molar mass
96.17 g/mol
Monoisotopic mass
96.09390038

Names & identifiers

Preferred name
1-Heptyne
IUPAC
hept-1-yne
English name
1-Heptyne
Molecular formula
C7H12
Molecular weight
96.17

Names & synonyms

1-HEPTYNEhept-1-yneAmylacetyleneUNII-Z3NF9SSH6KZ3NF9SSH6KAmyl acetyleneNSC 9710EINECS 211-051-5NSC-9710n-C5H11C.$.CHDTXSID5060857RefChem:75873
Show more names
1-heptanoneI-HeptinHEPTYNE(1-)1-n-Heptyne1-Heptyne99%1-Heptyne>1-Heptyne 99%
DTXCID5043550InChI=1/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2HYVXHZKKCZYLQOP-UHFFFAOYSA-N628-71-7MFCD000095291-Heptyne--d5Heptyne1-Heptyne, 98%

Database identifiers

CAS
628-71-7
PubChem CID
12350
DTXSID
DTXSID5060857
UNII
Z3NF9SSH6K
EC Number
211-051-5
Nikkaji
J21.022F

Properties

Computed structural properties

XLogP
3
Topological polar surface area
0 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
0
Rotatable bonds
3
Heavy atoms
7

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point
LogP3.32

Physicochemical properties

Melting point
-81 °C · -81 °C (lit.)
Boiling point
99 · 99-100 °C (lit.)
Density
0.733 g/mL · 0.733 g/mL at 25 °C (lit.)
vapor pressure
93.1 mm · 93.1 mm Hg ( 37.7 °C)
refractive index
20 · n20/D 1.408(lit.)
Flash point
28 °F · 28 °F

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, P261, P264, P264+P265, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P331, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: 1-Heptyne

Status: Active Update: 31-01-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/18191

1-Heptyne: Does not have an individual approval but may be used under an appropriate group standard

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

Safety data

F
10-23
PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
tsca
TSCA listed
ridadr
UN 3295 3/PG 2
hs_code
29012980

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1-Heptyne: ACTIVE

Applications

Uses1-Heptyne is used in the synthesis of (6Z,10E,12Z)-octadeca-6,10,12-trienoic acid and (8Z,12E,14Z)-eicosa-8,12,14-trienoic acid.

General DescriptionThe hydrogenation of 1-heptyne with palladium, platinum and ruthenium supported on activated carbon as catalysts, was studied.

Upstream & downstream products

Suppliers84 total

常州帝通化工有限公司+86-0519-88298848 · [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]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]

Related reactions

53 records
New reaction record

Compound notes

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