Basic information
- Standard SMILES
CCCCCCCN- InChIKey
WJYIASZWHGOTOU-UHFFFAOYSA-N- Molecular formula
- C7H17N
- Average molar mass
- 115.22 g/mol
- Monoisotopic mass
- 115.13609955
Names & identifiers
- Preferred name
- 1-Heptanamine
- IUPAC
- heptan-1-amine
- English name
- 1-Aminoheptane
- Molecular formula
- C7H17N
- Molecular weight
- 115.22
Names & synonyms
Heptylamine1-AminoheptaneN-HEPTYLAMINE1-HeptanamineDTXSID7020681NSC 2074EINECS 203-895-8BRN 1731688AI3-24038DTXCID506814-04-00-00734 (Beilstein Handbook Reference)RefChem:432909
Show more names
AMINE C7Heptylaminn-HeptylaminCH3(CH2)6NH2AminoheptaneN-HEPYLAMINE1-Aminoheptan
203-895-8111-68-2heptan-1-amine1-Heptylamineheptyl-amineMFCD00008244NSC-2074Heptanamine
Database identifiers
- CAS
111-68-2- PubChem CID
- 8127
- DTXSID
DTXSID7020681- ChEMBL
CHEMBL3561940- ChEBI
CHEBI:182628- UNII
- B4GL3L6JSL
- EC Number
- 203-895-8
- Nikkaji
- J45.690J
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 35
Experimental & physicochemical properties
Ionization Efficiency
Positive
3.51
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Kovats Retention Index
930；937；941；928；943.2；939；930；931；931；942；932；933；934；935
918；930；931；932；932；932；932；932；933；933；933；933；934；934；935；931；932；933；933；934
1218；1215；1215；1217；1219；1220；1223；1213
Physicochemical properties
- Melting point
- -23 °C · -23 °C
- Boiling point
- 154 · 154-156 °C(lit.)
- Density
- 0.777 g/mL · 0.777 g/mL at 25 °C(lit.)
- vapor pressure
- 4.3 · 4.3-8hPa at 20-30℃
- refractive index
- 20 · n20/D 1.424(lit.)
- Flash point
- 95 °F · 95 °F
- storage temp.
- Flammables area
- pka
- 10.67 · 10.67(at 25℃)
- form
- Liquid
- color
- Clear colorless to slightly yellow
- Water Solubility
- 6791 mg/L · Soluble in water 6791 mg/L @ 25°C.
- Sensitive
- Air Sensitive
- BRN
- 1731688 · 1731688
- Henry's Law Constant
- 2.8 · 2.8×10-1 mol/(m3Pa) at 25℃, Brockbank (2013)
- InChI
- 1S/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3
- InChIKey
- WJYIASZWHGOTOU-UHFFFAOYSA-N
- SMILES
- CCCCCCCN
- LogP
- 2.57 · 2.57
- CAS DataBase Reference
- 111 · 111-68-2(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- 1 · 1-Heptanamine (111-68-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314-H401-H226
- Precautionary statements
- 501 · P501-P273-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-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 · 10-34
- Safety Statements
- 26 · 26-36/37/39-45
- RIDADR
- 2734 · UN 2734 8/PG 2
- WGK Germany
- 1 · 1
- RTECS
- 600000 · MK0600000
- F
- 34 · 34
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29211999 · 29211999
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 3 OralAquatic · Acute Tox. 3 OralAquatic Chronic 2Eye Dam. 1Flam. Liq. 3Skin Corr. 1ASkin Sens. 1
- Toxicity
- 50 · mouse,LD50,intraperitoneal,100mg/kg (100mg/kg),Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 30, Pg. 623, 1941.
- REACH Registrations
- Inactive
- 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 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: 1-Heptanamine
Status: Cease Manufacture Update: 08-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21376
1-Heptanamine: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Skin Corr. 1A (100%)
Regulatory information
Regulatory Information
Chemical: 1-Heptanamine
Status: Cease Manufacture Update: 08-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21376
1-Heptanamine: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- F
- 34
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- MK0600000
- ridadr
- UN 2734 8/PG 2
- hs_code
- 29211999
- Toxicity
- mouse,LD50,intraperitoneal,100mg/kg (100mg/kg),Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 30, Pg. 623, 1941.
- risk_code
- 10-34
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H314-H401-H226
- 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
- Inactive
- Hazard Classifications
- Acute Tox. 3 OralAquatic Chronic 2Eye Dam. 1Flam. Liq. 3Skin Corr. 1ASkin Sens. 1
- Precautionary statements
- P501-P273-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1-Heptanamine: ACTIVE
Applications
UsesHeptylamine is used in organic syntheses.
Uses1-Heptylamine has been used as an internal standard in the determination of biogenic monoamines and biogenic diamines by the fluorescence-HPLC method. It has also been used to study the effect of hydration on the gaseous structure of protonated heptylamine by infrared photo dissociation (IRPD) spectroscopy and computational chemistry.
Uses1-Aminoheptane can be used to prepare implantable devices having antibacterial properties and multifunctional surfaces.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
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Additional notes
DefinitionChEBI: Heptylamine is an alkylamine.
Related reactions
147 records
Linked notes
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