Basic information
- CAS
4379-17-3- Standard SMILES
C=C(CO)CC(C)(C)C- InChIKey
SSTMSMYLTOSLSY-UHFFFAOYSA-N- Molecular formula
- C8H16O
- Average molar mass
- 128.21 g/mol
- Monoisotopic mass
- 128.12011513
Names & identifiers
- Preferred name
- 4,4-Dimethyl-2-methylene-1-pentanol
- IUPAC
- 4,4-dimethyl-2-methylidenepentan-1-ol
- English name
- 4,4-Dimethyl-2-methylene-1-pentanol
- Molecular formula
- C8H16O
- Molecular weight
- 128.21
Names & synonyms
4379-17-34,4-DIMETHYL-2-METHYLENE-1-PENTANOL2-Propen-1-ol, beta-neopentyl-beta-Neopentyl allyl alcohol2-Propen-1-ol, 2-(2,2-dimethylpropyl)-NSC 48078BRN 17006445ME1ZD091S1-Pentanol, 4,4-dimethyl-2-methylene-NSC-48078UNII-5ME1ZD091SDTXSID70195937
Show more names
4,4-dimethyl-2-methylidenepentan-1-ol
3-01-00-01947 (Beilstein Handbook Reference).BETA.-NEOPENTYL-2-PROPEN-1-OLRefChem:96359DTXCID10118428BETA-NEOPENTYL-2-PROPEN-1-OL1-Pentanol, 4,4-dimethyl-2-methylene-(8CI)1-Pentanol, 4,4-dimethyl-2-methylene-(8CI)(9CI)654-109-9
Database identifiers
- CAS
4379-17-3- PubChem CID
- 78086
- DTXSID
DTXSID70195937- UNII
- 5ME1ZD091S
- EC Number
- 654-109-9
- Nikkaji
- J51.042D
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 97.6
Physicochemical properties
- Boiling point
- 159 · 159.0±8.0 °C(Predicted)
- Density
- 0.837 · 0.837±0.06 g/cm3(Predicted)
- pka
- 14.86 · 14.86±0.10(Predicted)
- FDA UNII
- 5 ME1ZD091S · 5ME1ZD091S
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers5 total
Carbone Scientific CO., LTD[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
ASDI-INTER[email protected]
SIGMAALDRICH—
3B Scientific Corporation[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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