Basic information
- CAS
616-30-8- Standard SMILES
NCC(O)CO- InChIKey
KQIGMPWTAHJUMN-UHFFFAOYSA-N- Molecular formula
- C3H9NO2
- Average molar mass
- 91.11 g/mol
- Monoisotopic mass
- 91.06332853
Overview
structure given in first source; RN given refers to parent cpd
Names & identifiers
- Preferred name
- 3-Amino-1,2-propanediol
- IUPAC
- 3-aminopropane-1,2-diol
- English name
- 3-Amino-1,2-propanediol
- Molecular formula
- C3H9NO2
- Molecular weight
- 91.11
Names & synonyms
Show more names
Database identifiers
- CAS
616-30-8- PubChem CID
- 73561
- DTXSID
DTXSID30862294- UNII
- RH369P864X
- EC Number
- 210-475-8
- Nikkaji
- J1.661F
Properties
Computed structural properties
- XLogP
- -2
- Topological polar surface area
- 66.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 32
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 55 · 55-57 °C
- Boiling point
- 264 · 264-265 °C739 mm Hg(lit.)
- Density
- 1.175 g/mL · 1.175 g/mL at 25 °C(lit.)
- vapor pressure
- 1 hPa · <1 hPa (20 °C)
- refractive index
- 20 · n20/D 1.492(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 1000 g/l · >1000g/l soluble
- form
- liquid (highly viscous)
- pka
- 12.11 · 12.11±0.35(Predicted)
- color
- Clear colorless to pale yellow
- Specific Gravity
- 1.175 · 1.175
- PH
- 11 · 11 (100g/l, H2O, 20℃)
- Water Solubility
- soluble
- Sensitive
- Hygroscopic
- BRN
- 1719121 · 1719121
- Cosmetics Ingredients Functions
- BUFFERING
- InChI
- 1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2
- InChIKey
- KQIGMPWTAHJUMN-UHFFFAOYSA-N
- SMILES
- NCC(O)CO
- LogP
- -2.079 · -2.079 (est)
- Indirect Additives used in Food Contact Substances
- 3 · 3-AMINO-1,2-PROPANEDIOL
- FDA 21 CFR
- 175.105 · 175.105
- CAS DataBase Reference
- 616 · 616-30-8(CAS DataBase Reference)
- FDA UNII
- 369 P864X · RH369P864X
- NIST Chemistry Reference
- 3 · 3-Amino-1,2-propanediol(616-30-8)
- EPA Substance Registry System
- 1 · 1,2-Propanediol, 3-amino- (616-30-8)
- UNSPSC Code
- 12352104 · 12352104
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 280 · P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- C,Xi
- Risk Statements
- 34 · 34-36/37/38
- Safety Statements
- 26 · 26-36/37/39-45-36
- RIDADR
- 2735 · UN 2735 8/PG 2
- WGK Germany
- 2 · 2
- RTECS
- 2800000 · TY2800000
- F
- 10 · 10-21
- Hazard Note
- Corrosive
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29221980 · 29221980
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 B · Skin Corr. 1B
- Toxicity
- 50 orally · LD50 orally in Rabbit: 7500 mg/kg
- 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
H314 (94%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 184 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1,2-Propanediol, 3-amino-
Status: Active Update: 21-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/5186
1,2-Propanediol, 3-amino-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Safety data
- F
- 10-21
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- TY2800000
- ridadr
- UN 2735 8/PG 2
- hs_code
- 29221980
- Toxicity
- LD50 orally in Rabbit: 7500 mg/kg
- risk_code
- 34-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C,Xi
- hazard_note
- Corrosive
- safety_code
- 26-36/37/39-45-36
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
- 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
- Skin Corr. 1B
- Precautionary statements
- P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
Chemistry & industry
Uses & manufacturing
Applications
Description3-Amino-1,2-propanediol (APD) is a calcium metabolism regulator useful in the treatment of Paget's disease, tumor-induced hypercalcemia and other bone disorders involving increased osteoclastic activity.
Uses3-Amino-1,2-propanediol is used in the preparation of iohexol, which is a X-CT non-ionic contrast medium. It acts as a starting material in the production of specialty materials.
UsesA chiral glycerol derivative, namely 3-amino-1,2-propanediol, was employed for as the hydrogen bond donor (HBD) in the design of a new deep eutectic solvent (DES) with choline chloride acting as the hydrogen bond acceptor (HBA). The novel mixture was characterized and unambiguously classified as a DES[4].
General Description3-Amino-1,2-propanediol is a chiral glycerol derivative. It could used as a hydrogen bond donor in the design of a new deep eutectic solvent which have emerged as a suitable alternative to VOCs (volatile organic compounds) for diverse practical applications including, among others, drug delivery, electrochemistry, material design, extractions and, of course, organic reactions, alone or together twith other sustainable reaction-media[1]. It can also used as a core present in antiviral compounds to skeleton to design a novel class of anti-adenovirus agents[2].
Preparation methods
Preparation3-Amino-1,2-propanediol is synthesized by reacting 3-chloro-1,2-propanediol (CPD) with ammonia in alkaline environment by adding sodium hydroxide. Afterwards, the product undergoes a series of purification steps.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
Related reactions
Compound notes
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