Basic information
- CAS
107-45-9- Standard SMILES
CC(C)(C)CC(C)(C)N- InChIKey
QIJIUJYANDSEKG-UHFFFAOYSA-N- Molecular formula
- C8H19N
- Average molar mass
- 129.24 g/mol
- Monoisotopic mass
- 129.15174961
Overview
2,4,4-trimethyl-2-Pentanamine is an alkylamine.
Names & identifiers
- Preferred name
- tert-Octylamine
- IUPAC
- 2,4,4-trimethylpentan-2-amine
- English name
- tert-Octylamine
- Molecular formula
- C8H19N
- Molecular weight
- 129.24
Names & synonyms
tert-Octylamine107-45-91,1,3,3-Tetramethylbutylamine2-PENTANAMINE, 2,4,4-TRIMETHYL-2,4,4-Trimethyl-2-pentylamine1,1,3,3-TetramethylbutanamineButylamine, 1,1,3,3-tetramethyl-2,4,4-Trimethyl-2-pentanamine2-Amino-2,4,4-trimethylpentaneButylamine, bis(1,3-dimethyl)-NSC 33852DTXSID0021886
Show more names
TOAT-OCTYLAMINETert-OCLylaMinetert-Octylamine,95%tert-Octylamine 95%Potassium Impurity 3
EINECS 203-491-1BRN 1732753S84LIL883BTERT-OCTANAMINEPRIMENE TOAAI3-52247NSC-33852DTXCID501886
Database identifiers
- CAS
107-45-9- PubChem CID
- 61017
- DTXSID
DTXSID0021886- ChEMBL
CHEMBL2078935- ChEBI
CHEBI:229333- UNII
- S84LIL883B
- EC Number
- 203-491-1
- Nikkaji
- J42.743H
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 87.2
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physical DescriptionLiquid
Physicochemical properties
- Melting point
- -67 °C · -67 °C
- Boiling point
- 137 · 137-143 °C(lit.)
- Density
- 0.805 g/mL · 0.805 g/mL at 25 °C(lit.)
- vapor density
- 4.46 · 4.46 (vs air)
- vapor pressure
- 10 mm · 10 mm Hg ( 25 °C)
- refractive index
- 20 · n20/D 1.424(lit.)
- Flash point
- 90 °F · 90 °F
- storage temp.
- Flammables area
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 10.74 · 10.74±0.25(Predicted)
- form
- Liquid
- color
- Clear
- Water Solubility
- insoluble
- BRN
- 1732753 · 1732753
- InChI
- 1S/C8H19N/c1-7(2,3)6-8(4,5)9/h6,9H2,1-5H3
- InChIKey
- QIJIUJYANDSEKG-UHFFFAOYSA-N
- SMILES
- CC(C)(C)CC(C)(C)N
- LogP
- -0.78 · -0.78-2.13 at 25℃ and pH1-11
- CAS DataBase Reference
- 107 · 107-45-9(CAS DataBase Reference)
- FDA UNII
- 84 LIL883B · S84LIL883B
- NIST Chemistry Reference
- 2 · 2-Pentanamine, 2,4,4-trimethyl-(107-45-9)
- EPA Substance Registry System
- 1 · 1,1,3,3-Tetramethylbutylamine (107-45-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H314-H412-H225
- Precautionary statements
- 501 · P501-P273-P270-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- C
- Risk Statements
- 10 · 10-22-34
- Safety Statements
- 26 · 26-36/37/39-45-16
- RIDADR
- 2734 · UN 2734 8/PG 2
- WGK Germany
- 2 · 2
- RTECS
- 3850000 · EO3850000
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- II
- HS Code
- 29211990 · 29211990
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 2Eye Dam. 1Flam. Liq. 3Met. Corr. 1Skin Corr. 1C
- Toxicity
- 50 · rabbit,LD50,skin,> 3gm/kg (3000mg/kg),National Technical Information Service. Vol. OTS0529785-1,
- REACH Registrations
- Active
- Limited Quantities
- 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H226 (92.5%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P234, P240, P241, P242, P243, P260, P264, P264+P265, P270, P273, P280, P301+P316, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P370+P378, P390, P391, P403+P235, P405, P406, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 174 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
2-Pentanamine, 2,4,4-trimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Pentanamine, 2,4,4-trimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 11-06-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/13594
Hazard Classes and CategoriesFlam. Liq. 3 (92.5%)
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- EO3850000
- ridadr
- UN 2734 8/PG 2
- hs_code
- 29211990
- Toxicity
- rabbit,LD50,skin,> 3gm/kg (3000mg/kg),National Technical Information Service. Vol. OTS0529785-1,
- risk_code
- 10-22-34
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05,GHS06
- hazard_code
- C
- safety_code
- 26-36/37/39-45-16
- hazard_class
- 8
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H301-H314-H412-H225
- Limited Quantities
- 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 2Eye Dam. 1Flam. Liq. 3Met. Corr. 1Skin Corr. 1C
- Precautionary statements
- P501-P273-P270-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 1,000,000 - <5,000,000 lb
Industry UsesIntermediate
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
2-Pentanamine, 2,4,4-trimethyl-: ACTIVE
Applications
Usestert-Octylamine (Potassium Clavulanate EP Impurity K) is used in the synthesis of aminomethyltetracycline dericatives as novel antibacterial agents. Also used in the preparation of carbonyl or sulfonylpyrrolidine containing uracil derivatives which have potent effect in the inhibitoon of deoxyuridine triphosphatase inhibitors.
Upstream & downstream products
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [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]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
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Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
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上海蓝润化学有限公司021-69515658 ; 69515628 13701998368 · [email protected]
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Related reactions
77 records
Compound notes
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