Basic information
- CAS
19549-98-5- Standard SMILES
C#CC(C)(O)CCC(C)C- InChIKey
COWFALGRNJAHKW-UHFFFAOYSA-N- Molecular formula
- C9H16O
- Average molar mass
- 140.22 g/mol
- Monoisotopic mass
- 140.12011513
Names & identifiers
- Preferred name
- 3,6-Dimethyl-1-heptyn-3-ol
- IUPAC
- 3,6-dimethylhept-1-yn-3-ol
- English name
- 3,6-Dimethyl-1-heptyn-3-ol
- Molecular formula
- C9H16O
- Molecular weight
- 140.22
Names & synonyms
3,6-Dimethyl-1-heptyn-3-ol19549-98-51-Heptyn-3-ol, 3,6-dimethyl-VZ45P9S2OJSURFYNOL 72NSC-15980DTXSID5022273NSC 15980RefChem:487592DTXCID902273606-338-03,6-dimethylhept-1-yn-3-ol
Show more names
NISTC19549985TIMTEC-BB SBB0087593,6-Dimethylhex-1-yn-3-ol3,6-Dimethyl-1-Heptyne-3-Ol3,6-Dimethyl-1-heptyn-3-ol >3,6-DIMETHYL-1-HEPTYN-3-OL 98%(1,4-DIMETHYL-1-HYDROXYPENTYL)ACETYLENE
MFCD00041608UNII-VZ45P9S2OJNSC15980SCHEMBL487775SCHEMBL29281171SBB008759AKOS006229367AS-47935
Database identifiers
- CAS
19549-98-5- PubChem CID
- 89182
- DTXSID
DTXSID5022273- UNII
- VZ45P9S2OJ
- EC Number
- 606-338-0
- Nikkaji
- J149.305A
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 140
Physicochemical properties
- Boiling point
- 59 · 59-60°C 5mm
- Density
- 0 · 0,85 g/cm3
- refractive index
- 1.437 · 1.4370
- storage temp.
- 2 · 2-8°C
- form
- clear liquid
- pka
- 13.32 · 13.32±0.29(Predicted)
- color
- Colorless to Light orange to Yellow
- InChI
- InChI=1S/C9H16O/c1-5-9(4,10)7-6-8(2)3/h1,8,10H,6-7H2,2-4H3
- InChIKey
- COWFALGRNJAHKW-UHFFFAOYSA-N
- SMILES
- C#CC(C)(O)CCC(C)C
- CAS DataBase Reference
- 19549 · 19549-98-5(CAS DataBase Reference)
- FDA UNII
- 45 P9S2OJ · VZ45P9S2OJ
- EPA Substance Registry System
- 3 · 3,6-Dimethyl-1-heptyn-3-ol (19549-98-5)
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
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, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, 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 23 reports by companies from 2 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
- wgk
- 3
- ridadr
- 1987
- hs_code
- 2905299090
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 23-24/25
- hazard_class
- 3
- packing_group
- III
- Hazard statements
- H226
- Precautionary statements
- P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
Chemistry & industry
Suppliers53 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]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
北京穹峰科技有限公司13552142508 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
重庆诺森医药有限公司15310618205 · [email protected]
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
上海钰康生物科技有限公司+86-18930848214 +86-021-56762820 · [email protected]
NANJING YINGWEN BIOTECHNOLOGY CO LTD+8613382787392 · [email protected]
Related reactions
2 records
Compound notes
Loading…