Home > Compound List > Compound details
34451-19-9 molecular structure
click picture or here to close

butyl (2S)-2-hydroxypropanoate

ChemBase ID: 136734
Molecular Formular: C7H14O3
Molecular Mass: 146.18426
Monoisotopic Mass: 146.09429431
SMILES and InChIs

SMILES:
CCCCOC(=O)[C@H](C)O
Canonical SMILES:
CCCCOC(=O)[C@@H](O)C
InChI:
InChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3/t6-/m0/s1
InChIKey:
MRABAEUHTLLEML-LURJTMIESA-N

Cite this record

CBID:136734 http://www.chembase.cn/molecule-136734.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
butyl (2S)-2-hydroxypropanoate
IUPAC Traditional name
butyl (2S)-2-hydroxypropanoate
Synonyms
(-)-Butyl L-lactate
Butyl (S)-(-)-lactate
(-)-Butyl L-lactate
n-Butyl (S)-(-)-2-hydroxypropionate
L-Lactic acid n-butyl ester
n-Butyl L-lactate
L-乳酸(-)-丁酯
(S)-(-)-乳酸丁酯
L-乳酸(-)-丁酯
L-乳酸正丁酯
CAS Number
34451-19-9
EC Number
252-036-3
MDL Number
MFCD00004519
MFCD00066454
Beilstein Number
1721597
PubChem SID
24866308
24885981
162231004
24900916
PubChem CID
6999977
FEMA ID
2205
Council of Europe Number
372

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6999977 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.99943  H Acceptors
H Donor LogD (pH = 5.5) 0.99796355 
LogD (pH = 7.4) 0.9979625  Log P 0.99796355 
Molar Refractivity 37.4825 cm3 Polarizability 15.040717 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
-28 °C(lit.) expand Show data source
Boiling Point
183-190 °C(lit.) expand Show data source
185-187 °C(lit.) expand Show data source
185-187°C expand Show data source
Flash Point
156.2 °F expand Show data source
69 °C expand Show data source
69°C(157°F) expand Show data source
Auto Ignition Point
720 °F expand Show data source
Density
0.981 g/mL at 20 °C(lit.) expand Show data source
0.984 expand Show data source
0.984 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4210 expand Show data source
Vapor Density
4 (20 °C, vs air) expand Show data source
Optical Rotation
[α]20/D -12°, neat expand Show data source
[α]20/D -13±1°, neat expand Show data source
Organoleptic
creamy; sweet expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥97% expand Show data source
≥97.0% (sum of enantiomers, GC) expand Show data source
97+% expand Show data source
98% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
Linear Formula
CH3CH(OH)CO2(CH2)3CH3 expand Show data source
Empirical Formula (Hill Notation)
C7H14O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 420077 external link
Packaging
25, 100 mL in glass bottle
Sigma Aldrich - 69819 external link
Packaging
1 L in glass bottle
250 mL in glass bottle
Sigma Aldrich - W220507 external link
Packaging
1 kg in poly bottle
Packaged in glass bottles
1 sample in glass bottle
5, 10, 25 kg in poly drum

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle