Basic information
- CAS
2370-12-9- Standard SMILES
CCCC(C)(C)CO- InChIKey
QTOMCRXZFDHJOL-UHFFFAOYSA-N- Molecular formula
- C7H16O
- Average molar mass
- 116.2 g/mol
- Monoisotopic mass
- 116.12011513
Names & identifiers
- Preferred name
- Neoheptanol
- IUPAC
- 2,2-dimethylpentan-1-ol
- English name
- 2,2-dimethylpentan-1-ol
- Molecular formula
- C7H16O
- Molecular weight
- 116.2
Names & synonyms
2,2-Dimethylpentan-1-olNeoheptanol2,2-DIMETHYL-1-PENTANOL2,2-Dimethylpentanol1-Pentanol, 2,2-dimethyl-UM625Z2MXDNSC-62666UNII-UM625Z2MXDDTXSID90178363EINECS 219-132-7NSC 62666RefChem:165254
Show more names
2,2-Dimethyl-1-pentanol 95%
DTXCID201008541-Pentanol, 2,2-dimethyl-(8CI)1-Pentanol, 2,2-dimethyl-(8CI)(9CI)QTOMCRXZFDHJOL-UHFFFAOYSA-N2370-12-92,2-dimethyl-pentan-1-olNSC626661-Pentanol,2-dimethyl-
Database identifiers
- CAS
2370-12-9- PubChem CID
- 16911
- DTXSID
DTXSID90178363- UNII
- UM625Z2MXD
- EC Number
- 219-132-7
- Nikkaji
- J121.651A
Properties
Computed structural properties
- XLogP
- 2.2
- 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
- 57.4
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
LogP2.39
Physicochemical properties
- Melting point
- -30.45 °C · -30.45°C (estimate)
- Boiling point
- 154 °C · 154°C
- Density
- 0.83 · 0.8300
- refractive index
- 1.423 · 1.4230
- pka
- 15.24 · 15.24±0.10(Predicted)
- Henry's Law Constant
- 9.6 · 9.6×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
- FDA UNII
- 625 Z2MXD · UM625Z2MXD
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers5 total
阳谷荣科商贸有限公司15863541132 · [email protected]
菏泽星达医药科技有限公司13583079096 · [email protected]
上海普黎康化工科技有限公司021-54321516 17717324060 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
山东煜昌药业有限公司531-87153728 13805401165 · [email protected]
Related reactions
3 records
Compound notes
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