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713-95-1 molecular structure
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6-heptyloxan-2-one

ChemBase ID: 90510
Molecular Formular: C12H22O2
Molecular Mass: 198.30188
Monoisotopic Mass: 198.16197994
SMILES and InChIs

SMILES:
O1C(CCCCCCC)CCCC1=O
Canonical SMILES:
CCCCCCCC1CCCC(=O)O1
InChI:
InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3
InChIKey:
QRPLZGZHJABGRS-UHFFFAOYSA-N

Cite this record

CBID:90510 http://www.chembase.cn/molecule-90510.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-heptyloxan-2-one
IUPAC Traditional name
delta-dodecalactone
Synonyms
delta-Dodecanolactone
5-Dodecanolide
6-(Hept-1-yl)tetrahydro-2H-pyran-2-one
delta-DODECALACTONE
6-heptyltetrahydro-2H-pyran-2-one
(±)-δ-Heptyl-δ-valerolactone
(±)-5-Dodecanolide
(±)-6-Heptyltetrahydro-2H-pyran-2-one
5-Hydroxydodecanoic acid δ-lactone
δ-Dodecalactone
(±)-5-Dodecanolide
1,5-Dodecanolide
5-Hydroxydodecanoic acid lactone
delta-Dodecanolactone
5-Dodecanolide
(±)-δ-庚基-δ-戊内酯
(±)-6-庚基四氢-2H-吡喃-2-酮
(±)-丁位十二内酯
5-羟基十二烷酸 δ-内酯
δ-十二内酯
(±)-丁位十二内酯
丁位十二内酯
CAS Number
713-95-1
EC Number
211-932-4
MDL Number
MFCD00006651
Beilstein Number
1282749
PubChem SID
24857955
24901048
162077307
24845067
PubChem CID
12844
FEMA ID
2401
Council of Europe Number
624
Flavis Number
10.008

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7560606  LogD (pH = 7.4) 3.7560606 
Log P 3.7560606  Molar Refractivity 56.8569 cm3
Polarizability 22.865665 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
-12 °C(lit.) expand Show data source
-12°C expand Show data source
-7°C expand Show data source
Boiling Point
126°C/1mm expand Show data source
140-141 °C/1 mmHg(lit.) expand Show data source
288°C expand Show data source
Flash Point
>110°C expand Show data source
113 °C expand Show data source
165°C(329°F) expand Show data source
235.4 °F expand Show data source
Density
0.942 expand Show data source
0.942 g/mL at 25 °C(lit.) expand Show data source
0.950 expand Show data source
Refractive Index
1.4600 expand Show data source
n20/D 1.460 expand Show data source
n20/D 1.460(lit.) expand Show data source
Organoleptic
butter; cheese; coconut; creamy; oily; peach; wine-like expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
UQ0850000 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
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
36/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 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 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 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
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
≥98.0% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
Certificate of Analysis
Download expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C12H22O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05226378 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 298077 external link
Packaging
5, 100, 500 mL in glass bottle
Sigma Aldrich - W240109 external link
Biochem/physiol Actions
Taste at 10 ppm
Other Notes
Natural occurrence: Blue cheese, heated butter, pork fat, rum, sherry and cheeses.
Packaging
1 kg in poly bottle
5 kg in poly drum
1 sample in glass bottle
10 kg in comp drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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