Basic information
- CAS
597-76-2- Standard SMILES
CCCC(O)(CC)CC- InChIKey
WNDLTOTUHMHNOC-UHFFFAOYSA-N- Molecular formula
- C8H18O
- Average molar mass
- 130.23 g/mol
- Monoisotopic mass
- 130.13576519
Names & identifiers
- Preferred name
- 3-Ethylhexan-3-ol
- IUPAC
- 3-ethylhexan-3-ol
- English name
- 3-ETHYL-3-HEXANOL
- Molecular formula
- C8H18O
- Molecular weight
- 130.23
Names & synonyms
3-Ethyl-3-hexanol597-76-23-Ethylhexan-3-olEINECS 209-908-3DTXSID60208409NSC 28044RefChem:501451DTXCID30130900209-908-33-Hexanol, 3-ethyl-1,1-Diethyl-1-butanolMFCD00039616
Show more names
benzoic acid [5-[5-(benzoyloxymethyl)-2-phenyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxolan-4-yl]methyl ester
3-ethyl-hexan-3-olTP5DX5CP9CNSC-28044Diethyl n-propyl carbinolNSC280441,1-DiethylbutanolUNII-TP5DX5CP9CSCHEMBL191751
Database identifiers
- CAS
597-76-2- PubChem CID
- 69008
- DTXSID
DTXSID60208409- UNII
- TP5DX5CP9C
- EC Number
- 209-908-3
- Nikkaji
- J96.519G
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 65
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- -61.15 °C · -61.15°C (estimate)
- Boiling point
- 160.1 °C · 160.1°C
- Density
- 0.83 · 0.83
- refractive index
- 1.425 · 1.4250
- storage temp.
- Store at room temperature
- pka
- 15.38 · 15.38±0.29(Predicted)
- Appearance
- Colorless to light yellow Liquid
- Henry's Law Constant
- 7.2 · 7.2×10-1 mol/(m3Pa) at 25℃, Yaws et al. (1997)
- InChI
- InChI=1S/C8H18O/c1-4-7-8(9,5-2)6-3/h9H,4-7H2,1-3H3
- InChIKey
- WNDLTOTUHMHNOC-UHFFFAOYSA-N
- SMILES
- CCC(CC)(O)CCC
- LogP
- 2.622 · 2.622 (est)
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses3-Ethyl-3-hexanol is a flavor component of muscadine grape and wines.
Suppliers20 total
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
江苏南创化学与生命健康研究院有限公司15720605021 · [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]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海湄水化工科技有限公司021-60549325 18616193163
成都格里迈特医药技术有限公司17308078590; 15928855497 · [email protected]
ZHENGZHOU JIUYI TIME NEW MATERIALS CO,.LTD+8613676922317 · [email protected]
安阳鸿蒙新材料有限公司19588588067 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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