Basic information
- CAS
1838-73-9- Standard SMILES
CCCC(O)C(C)CC- InChIKey
JMRDKKYZLXDPLN-UHFFFAOYSA-N- Molecular formula
- C8H18O
- Average molar mass
- 130.23 g/mol
- Monoisotopic mass
- 130.13576519
Names & identifiers
- Preferred name
- 3-Methylheptan-4-ol
- IUPAC
- 3-methylheptan-4-ol
- English name
- 3-METHYL-4-HEPTANOL
- Molecular formula
- C8H18O
- Molecular weight
- 130.23
Names & synonyms
3-Methylheptan-4-ol3-Methyl-4-heptanolEINECS 217-414-4RefChem:504225217-414-41838-73-94-Heptanol, 3-methyl-5-Methyl-4-heptanol3-Methyl-4-heptanol, erythro + threo3-methyl-heptan-4-olsec-Butyl n-propyl carbinolSCHEMBL104882
Show more names
SCHEMBL475372SCHEMBL4389373DTXSID20875772BAA83873MFCD00021931AKOS009156591AS-92307NS00045730
Database identifiers
- CAS
1838-73-9- PubChem CID
- 102700
- DTXSID
DTXSID20875772- EC Number
- 217-414-4
- Nikkaji
- J110.664C
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
- 61.6
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- -61.15 °C · -61.15°C (estimate)
- Boiling point
- 173 · 173-175°C
- Density
- 0 · 0,833 g/cm3
- refractive index
- 1.427 · 1.4270
- Flash point
- 59 °C · 59°C
- storage temp.
- Store at room temperature
- pka
- 15.31 · 15.31±0.20(Predicted)
- Appearance
- Colorless to off-white Liquid
- BRN
- 1719273 · 1719273
- Henry's Law Constant
- 8.2 · 8.2×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
- Dielectric constant
- 7.36 · 7.3600000000000003
- LogP
- 2.63 · 2.630 (est)
- Symbol(GHS)
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- ridadr
- 1987
- Symbol(GHS)
- GHS02
- safety_code
- 23-24/25
- hazard_class
- 3
- packing_group
- III
- Hazard statements
- H226
- Precautionary statements
- P210-P240-P241-P280a-P303+P361+P353-P501a
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers16 total
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
上海颖心实验室设备有限公司021-59178156 17002132182 · [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]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
广东翁江化学试剂有限公司0751-2815987 13927875076 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
启源（广东）医药化工有限公司18026564465 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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