Basic information
- CAS
7383-19-9- Standard SMILES
C#CC(O)CCCC- InChIKey
SHSFXAVQBIEYMK-UHFFFAOYSA-N- Molecular formula
- C7H12O
- Average molar mass
- 112.17 g/mol
- Monoisotopic mass
- 112.088815
Names & identifiers
- Preferred name
- 1-Heptyn-3-ol, (+-)-
- IUPAC
- hept-1-yn-3-ol
- English name
- 1-HEPTYN-3-OL
- Molecular formula
- C7H12O
- Molecular weight
- 112.17
Names & synonyms
1-Heptyn-3-ol7383-19-949MA683SO6DTXSID2022250AI3-37262BUTYLETHYNYLCARBINOL3-HYDROXY-1-HEPTYNERefChem:432948DTXCID1022501-Heptyn-3-ol, (+-)-616-022-4hept-1-yn-3-ol
Show more names
1-HEPTYNE-3-OL1-Heptyn-3-ol>1-Heptyn-3-ol,98%1-HEPTYN-3-OL 98%1-Heptyn-3-ol ,97%(3R)-1-heptyn-3-olTIMTEC-BB SBB008795N-BUTYL ETHYNYL CARBINOL1-HEPTYN-3-OL, 98%1-HEPTYN-3-OL, 98%1-HEPTYN-3-OL, 98%
MFCD000415971-Heptyn-3-ol, 97%(+/-)-1-heptyn-3-olSCHEMBL487493UNII-49MA683SO61-Heptyn-3-ol, (+/-)-AS-77907Q27893900
Database identifiers
- CAS
7383-19-9- PubChem CID
- 93050
- DTXSID
DTXSID2022250- UNII
- 49MA683SO6
- EC Number
- 616-022-4
- Nikkaji
- J99.896F
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 87.8
Physicochemical properties
- Melting point
- -20.62 °C · -20.62°C (estimate)
- Boiling point
- 161 · 161-163 °C
- Density
- 0.85 g/mL · 0.850 g/mL at 25 °C
- refractive index
- 20 · n20/D 1.440
- Flash point
- 138 °F · 138 °F
- storage temp.
- 2 · 2-8°C
- pka
- 13.28 · 13.28±0.20(Predicted)
- form
- clear liquid
- color
- Colorless to Light orange to Yellow
- Water Solubility
- Slightly soluble in water.
- BRN
- 1740804 · 1740804
- InChI
- InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h2,7-8H,3,5-6H2,1H3
- InChIKey
- SHSFXAVQBIEYMK-UHFFFAOYSA-N
- SMILES
- C#CC(O)CCCC
- CAS DataBase Reference
- 7383 · 7383-19-9(CAS DataBase Reference)
- FDA UNII
- 49 MA683SO6 · 49MA683SO6
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29052900
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07,GHS09
- hazard_code
- Xn,N
- safety_code
- 61
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226-H302-H411
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 2Flam. Liq. 3
- Precautionary statements
Chemistry & industry
Applications
Uses1-Heptyn-3-ol, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff. It is also used in organic synthesis.
Upstream & downstream products
Downstream products
Suppliers62 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
Related reactions
3 records
Compound notes
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