Basic information
- CAS
77-74-7- Standard SMILES
CCC(C)(O)CC- InChIKey
FRDAATYAJDYRNW-UHFFFAOYSA-N- Molecular formula
- C6H14O
- Average molar mass
- 102.17 g/mol
- Monoisotopic mass
- 102.10446507
Names & identifiers
- Preferred name
- 3-methyl-3-Pentanol
- IUPAC
- 3-methylpentan-3-ol
- English name
- 3-Methyl-3-pentanol
- Molecular formula
- C6H14O
- Molecular weight
- 102.17
Names & synonyms
3-METHYL-3-PENTANOL77-74-73-Methylpentan-3-ol3-Pentanol, 3-methyl-MethyldiethylcarbinolMethyldiaethylcarbinol3-Methyl-pentanol-(3)2-ethyl-2-butanolMethyldiaethylcarbinol [German]Diethyl methyl carbinol3-Methyl-pentanol-(3) [German]EINECS 201-053-4
Show more names
3-Methyl-3-pen3-methyl-3-pentanotert-hexyl alcoholMethyl-3 pentanol-3Diethylmetylcarbinol3-Pentanol,3-methyl-
SR4551FEKBNSC 75837BRN 17314563-METHYL-3-PENTYL ALCOHOLNSC-758374-01-00-01723 (Beilstein Handbook Reference)DTXSID00217553-HYDROXY-3-METHYLPENTANE
Database identifiers
- CAS
77-74-7- PubChem CID
- 6493
- DTXSID
DTXSID0021755- ChEMBL
CHEMBL506184- UNII
- SR4551FEKB
- EC Number
- 201-053-4
- Nikkaji
- J69.490H
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 46.1
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]
SolventsSolvents -> Alcohols (<C12)
SpringerMaterials PropertiesBoiling point
Flavoring AgentsEU Flavoring substances
Vapor Pressure5.56 [mmHg]
Physical Description
Clear light yellow liquid; [Sigma-Aldrich MSDS]
Liquid
Physicochemical properties
- Melting point
- -38 °C · -38 °C (lit.)
- Boiling point
- 123 °C · 123 °C (lit.)
- alpha
- 22 · 22 º (c=8,6N HCl)
- Density
- 0.824 g/mL · 0.824 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.418(lit.)
- FLAVIS Number
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 (31.5%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 130 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
3-Pentanol, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes changes in brain circulation (hemorrhage, thrombosis, etc.), tetany, and dyspnea in intraperitoneal lethal-dose studies of rats; Human inhalation of 270 mg/m3 causes cough; [RTECS] Safe when used as a flavoring agent in food; [EFSA] May cause irritation; Harmful by ingestion; [Sigma-Aldrich MSDS] See 3-Pentanol.
Hazard Classes and CategoriesFlam. Liq. 3 (31.5%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
Chemistry & industry
Uses & manufacturing
UsesA flavoring agent that naturally occurs in plumcot; [EFSA]
General Manufacturing Information3-Pentanol, 3-methyl-: ACTIVE
Applications
Uses3-Methyl-d3-3-pentanol-2,2,4,4-d4 is the labeled form of 3-Methyl-3-pentanol(M240950), is used in preparation of fluorine-containing heat transfer fluid.
Upstream & downstream products
Downstream products
Suppliers92 total
山东玖玥生物科技有限公司15553333686 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
江西益众化工有限公司15307925109 15350027073 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
Related reactions
29 records
Compound notes
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